(2R)-2-amino-3-pyrrolidin-1-yl-1-[4-(2,2,2-trifluoroethoxy)phenyl]propan-1-ol;(3R)-1-(4-chlorophenyl)-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]pyrrolidine-3-carboxamide;(3S)-1-(4-chlorophenyl)-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]pyrrolidine-3-carboxamide;1-(4-chlorophenyl)pyrrolidine-3-carboxylic acid;methane

C77H97Cl3F9N11O10 — CID 160641302

IUPAC(2R)-2-amino-3-pyrrolidin-1-yl-1-[4-(2,2,2-trifluoroethoxy)phenyl]propan-1-ol;(3R)-1-(4-chlorophenyl)-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]pyrrolidine-3-carboxamide;(3S)-1-(4-chlorophenyl)-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]pyrrolidine-3-carboxamide;1-(4-chlorophenyl)pyrrolidine-3-carboxylic acid;methane
SMILESC.N[C@H](CN1CCCC1)C(O)c1ccc(OCC(F)(F)F)cc1.O=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc(OCC(F)(F)F)nc1)[C@@H]1CCN(c2ccc(Cl)cc2)C1.O=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc(OCC(F)(F)F)nc1)[C@H]1CCN(c2ccc(Cl)cc2)C1.O=C(O)C1CCN(c2ccc(Cl)cc2)C1
InChIInChI=1S/2C25H30ClF3N4O3.C15H21F3N2O2.C11H12ClNO2.CH4/c2*26-19-4-6-20(7-5-19)33-12-9-18(14-33)24(35)31-21(15-32-10-1-2-11-32)23(34)17-3-8-22(30-13-17)36-16-25(27,28)29;16-15(17,18)10-22-12-5-3-11(4-6-12)14(21)13(19)9-20-7-1-2-8-20;12-9-1-3-10(4-2-9)13-6-5-8(7-13)11(14)15;/h2*3-8,13,18,21,23,34H,1-2,9-12,14-16H2,(H,31,35);3-6,13-14,21H,1-2,7-10,19H2;1-4,8H,5-7H2,(H,14,15);1H4/t18-,21+,23+;18-,21-,23-;13-,14?;;/m011../s1
InChIKeyRJFBXQLNBPPMRN-ONAHIHQNSA-N
MW1614.03 g/mol
LogP12.60
Rot. Bonds26

About (2R)-2-amino-3-pyrrolidin-1-yl-1-[4-(2,2,2-trifluoroethoxy)phenyl]propan-1-ol;(3R)-1-(4-chlorophenyl)-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]pyrrolidine-3-carboxamide;(3S)-1-(4-chlorophenyl)-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]pyrrolidine-3-carboxamide;1-(4-chlorophenyl)pyrrolidine-3-carboxylic acid;methane

(2R)-2-amino-3-pyrrolidin-1-yl-1-[4-(2,2,2-trifluoroethoxy)phenyl]propan-1-ol;(3R)-1-(4-chlorophenyl)-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]pyrrolidine-3-carboxamide;(3S)-1-(4-chlorophenyl)-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]pyrrolidine-3-carboxamide;1-(4-chlorophenyl)pyrrolidine-3-carboxylic acid;methane (PubChem CID 160641302) has the molecular formula C77H97Cl3F9N11O10 and a molecular weight of 1614.03 g/mol. Its IUPAC name is (2R)-2-amino-3-pyrrolidin-1-yl-1-[4-(2,2,2-trifluoroethoxy)phenyl]propan-1-ol;(3R)-1-(4-chlorophenyl)-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]pyrrolidine-3-carboxamide;(3S)-1-(4-chlorophenyl)-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]pyrrolidine-3-carboxamide;1-(4-chlorophenyl)pyrrolidine-3-carboxylic acid;methane.

Molecular Properties

Compound Name(2R)-2-amino-3-pyrrolidin-1-yl-1-[4-(2,2,2-trifluoroethoxy)phenyl]propan-1-ol;(3R)-1-(4-chlorophenyl)-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]pyrrolidine-3-carboxamide;(3S)-1-(4-chlorophenyl)-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]pyrrolidine-3-carboxamide;1-(4-chlorophenyl)pyrrolidine-3-carboxylic acid;methane
PubChem CID160641302
Molecular FormulaC77H97Cl3F9N11O10
Molecular Weight1614.03 g/mol
Exact Mass1611.63
IUPAC Name(2R)-2-amino-3-pyrrolidin-1-yl-1-[4-(2,2,2-trifluoroethoxy)phenyl]propan-1-ol;(3R)-1-(4-chlorophenyl)-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]pyrrolidine-3-carboxamide;(3S)-1-(4-chlorophenyl)-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]pyrrolidine-3-carboxamide;1-(4-chlorophenyl)pyrrolidine-3-carboxylic acid;methane
SMILESC.N[C@H](CN1CCCC1)C(O)c1ccc(OCC(F)(F)F)cc1.O=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc(OCC(F)(F)F)nc1)[C@@H]1CCN(c2ccc(Cl)cc2)C1.O=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc(OCC(F)(F)F)nc1)[C@H]1CCN(c2ccc(Cl)cc2)C1.O=C(O)C1CCN(c2ccc(Cl)cc2)C1
InChIInChI=1S/2C25H30ClF3N4O3.C15H21F3N2O2.C11H12ClNO2.CH4/c2*26-19-4-6-20(7-5-19)33-12-9-18(14-33)24(35)31-21(15-32-10-1-2-11-32)23(34)17-3-8-22(30-13-17)36-16-25(27,28)29;16-15(17,18)10-22-12-5-3-11(4-6-12)14(21)13(19)9-20-7-1-2-8-20;12-9-1-3-10(4-2-9)13-6-5-8(7-13)11(14)15;/h2*3-8,13,18,21,23,34H,1-2,9-12,14-16H2,(H,31,35);3-6,13-14,21H,1-2,7-10,19H2;1-4,8H,5-7H2,(H,14,15);1H4/t18-,21+,23+;18-,21-,23-;13-,14?;;/m011../s1
InChIKeyRJFBXQLNBPPMRN-ONAHIHQNSA-N
XLogP12.60
TPSA255.12 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds26
Heavy Atoms110
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001614.03
LogP ≤ 512.60
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Analyze (2R)-2-amino-3-pyrrolidin-1-yl-1-[4-(2,2,2-trifluoroethoxy)phenyl]propan-1-ol;(3R)-1-(4-chlorophenyl)-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]pyrrolidine-3-carboxamide;(3S)-1-(4-chlorophenyl)-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]pyrrolidine-3-carboxamide;1-(4-chlorophenyl)pyrrolidine-3-carboxylic acid;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-pyrrolidin-1-yl-1-[4-(2,2,2-trifluoroethoxy)phenyl]propan-1-ol;(3R)-1-(4-chlorophenyl)-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]pyrrolidine-3-carboxamide;(3S)-1-(4-chlorophenyl)-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]pyrrolidine-3-carboxamide;1-(4-chlorophenyl)pyrrolidine-3-carboxylic acid;methane?
The IUPAC name of (2R)-2-amino-3-pyrrolidin-1-yl-1-[4-(2,2,2-trifluoroethoxy)phenyl]propan-1-ol;(3R)-1-(4-chlorophenyl)-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]pyrrolidine-3-carboxamide;(3S)-1-(4-chlorophenyl)-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]pyrrolidine-3-carboxamide;1-(4-chlorophenyl)pyrrolidine-3-carboxylic acid;methane (CID 160641302) is (2R)-2-amino-3-pyrrolidin-1-yl-1-[4-(2,2,2-trifluoroethoxy)phenyl]propan-1-ol;(3R)-1-(4-chlorophenyl)-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]pyrrolidine-3-carboxamide;(3S)-1-(4-chlorophenyl)-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]pyrrolidine-3-carboxamide;1-(4-chlorophenyl)pyrrolidine-3-carboxylic acid;methane.
What is the SMILES notation for (2R)-2-amino-3-pyrrolidin-1-yl-1-[4-(2,2,2-trifluoroethoxy)phenyl]propan-1-ol;(3R)-1-(4-chlorophenyl)-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]pyrrolidine-3-carboxamide;(3S)-1-(4-chlorophenyl)-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]pyrrolidine-3-carboxamide;1-(4-chlorophenyl)pyrrolidine-3-carboxylic acid;methane?
The canonical SMILES for (2R)-2-amino-3-pyrrolidin-1-yl-1-[4-(2,2,2-trifluoroethoxy)phenyl]propan-1-ol;(3R)-1-(4-chlorophenyl)-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]pyrrolidine-3-carboxamide;(3S)-1-(4-chlorophenyl)-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]pyrrolidine-3-carboxamide;1-(4-chlorophenyl)pyrrolidine-3-carboxylic acid;methane is C.N[C@H](CN1CCCC1)C(O)c1ccc(OCC(F)(F)F)cc1.O=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc(OCC(F)(F)F)nc1)[C@@H]1CCN(c2ccc(Cl)cc2)C1.O=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc(OCC(F)(F)F)nc1)[C@H]1CCN(c2ccc(Cl)cc2)C1.O=C(O)C1CCN(c2ccc(Cl)cc2)C1.
What is the InChIKey of (2R)-2-amino-3-pyrrolidin-1-yl-1-[4-(2,2,2-trifluoroethoxy)phenyl]propan-1-ol;(3R)-1-(4-chlorophenyl)-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]pyrrolidine-3-carboxamide;(3S)-1-(4-chlorophenyl)-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]pyrrolidine-3-carboxamide;1-(4-chlorophenyl)pyrrolidine-3-carboxylic acid;methane?
The InChIKey is RJFBXQLNBPPMRN-ONAHIHQNSA-N. The full InChI is InChI=1S/2C25H30ClF3N4O3.C15H21F3N2O2.C11H12ClNO2.CH4/c2*26-19-4-6-20(7-5-19)33-12-9-18(14-33)24(35)31-21(15-32-10-1-2-11-32)23(34)17-3-8-22(30-13-17)36-16-25(27,28)29;16-15(17,18)10-22-12-5-3-11(4-6-12)14(21)13(19)9-20-7-1-2-8-20;12-9-1-3-10(4-2-9)13-6-5-8(7-13)11(14)15;/h2*3-8,13,18,21,23,34H,1-2,9-12,14-16H2,(H,31,35);3-6,13-14,21H,1-2,7-10,19H2;1-4,8H,5-7H2,(H,14,15);1H4/t18-,21+,23+;18-,21-,23-;13-,14?;;/m011../s1.
What are the key properties of (2R)-2-amino-3-pyrrolidin-1-yl-1-[4-(2,2,2-trifluoroethoxy)phenyl]propan-1-ol;(3R)-1-(4-chlorophenyl)-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]pyrrolidine-3-carboxamide;(3S)-1-(4-chlorophenyl)-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]pyrrolidine-3-carboxamide;1-(4-chlorophenyl)pyrrolidine-3-carboxylic acid;methane?
(2R)-2-amino-3-pyrrolidin-1-yl-1-[4-(2,2,2-trifluoroethoxy)phenyl]propan-1-ol;(3R)-1-(4-chlorophenyl)-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]pyrrolidine-3-carboxamide;(3S)-1-(4-chlorophenyl)-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]pyrrolidine-3-carboxamide;1-(4-chlorophenyl)pyrrolidine-3-carboxylic acid;methane has a molecular weight of 1614.03 g/mol, XLogP of 12.60, 26 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-pyrrolidin-1-yl-1-[4-(2,2,2-trifluoroethoxy)phenyl]propan-1-ol;(3R)-1-(4-chlorophenyl)-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]pyrrolidine-3-carboxamide;(3S)-1-(4-chlorophenyl)-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]pyrrolidine-3-carboxamide;1-(4-chlorophenyl)pyrrolidine-3-carboxylic acid;methane is sourced from PubChem (CID 160641302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).