(2S)-N-[[2-(2-amino-3,3,3-trifluoropropyl)-5-chlorophenyl]methyl]-1-[(2R,3S)-3-propan-2-ylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

C23H32ClF3N4O2 — CID 10299989

IUPAC(2S)-N-[[2-(2-amino-3,3,3-trifluoropropyl)-5-chlorophenyl]methyl]-1-[(2R,3S)-3-propan-2-ylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@@H]1CCN[C@H]1C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CC(N)C(F)(F)F
InChIInChI=1S/C23H32ClF3N4O2/c1-13(2)17-7-8-29-20(17)22(33)31-9-3-4-18(31)21(32)30-12-15-10-16(24)6-5-14(15)11-19(28)23(25,26)27/h5-6,10,13,17-20,29H,3-4,7-9,11-12,28H2,1-2H3,(H,30,32)/t17-,18-,19?,20+/m0/s1
InChIKeyKSLUZXROONTDCX-QFJIIPRISA-N
MW488.98 g/mol
LogP3.01
Rot. Bonds7

About (2S)-N-[[2-(2-amino-3,3,3-trifluoropropyl)-5-chlorophenyl]methyl]-1-[(2R,3S)-3-propan-2-ylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

(2S)-N-[[2-(2-amino-3,3,3-trifluoropropyl)-5-chlorophenyl]methyl]-1-[(2R,3S)-3-propan-2-ylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 10299989) has the molecular formula C23H32ClF3N4O2 and a molecular weight of 488.98 g/mol. Its IUPAC name is (2S)-N-[[2-(2-amino-3,3,3-trifluoropropyl)-5-chlorophenyl]methyl]-1-[(2R,3S)-3-propan-2-ylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[2-(2-amino-3,3,3-trifluoropropyl)-5-chlorophenyl]methyl]-1-[(2R,3S)-3-propan-2-ylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
PubChem CID10299989
Molecular FormulaC23H32ClF3N4O2
Molecular Weight488.98 g/mol
Exact Mass488.22
IUPAC Name(2S)-N-[[2-(2-amino-3,3,3-trifluoropropyl)-5-chlorophenyl]methyl]-1-[(2R,3S)-3-propan-2-ylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@@H]1CCN[C@H]1C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CC(N)C(F)(F)F
InChIInChI=1S/C23H32ClF3N4O2/c1-13(2)17-7-8-29-20(17)22(33)31-9-3-4-18(31)21(32)30-12-15-10-16(24)6-5-14(15)11-19(28)23(25,26)27/h5-6,10,13,17-20,29H,3-4,7-9,11-12,28H2,1-2H3,(H,30,32)/t17-,18-,19?,20+/m0/s1
InChIKeyKSLUZXROONTDCX-QFJIIPRISA-N
XLogP3.01
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.98
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[[2-(2-amino-3,3,3-trifluoropropyl)-5-chlorophenyl]methyl]-1-[(2R,3S)-3-propan-2-ylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[2-(2-amino-3,3,3-trifluoropropyl)-5-chlorophenyl]methyl]-1-[(2R,3S)-3-propan-2-ylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[2-(2-amino-3,3,3-trifluoropropyl)-5-chlorophenyl]methyl]-1-[(2R,3S)-3-propan-2-ylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (CID 10299989) is (2S)-N-[[2-(2-amino-3,3,3-trifluoropropyl)-5-chlorophenyl]methyl]-1-[(2R,3S)-3-propan-2-ylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[2-(2-amino-3,3,3-trifluoropropyl)-5-chlorophenyl]methyl]-1-[(2R,3S)-3-propan-2-ylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[2-(2-amino-3,3,3-trifluoropropyl)-5-chlorophenyl]methyl]-1-[(2R,3S)-3-propan-2-ylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is CC(C)[C@@H]1CCN[C@H]1C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CC(N)C(F)(F)F.
What is the InChIKey of (2S)-N-[[2-(2-amino-3,3,3-trifluoropropyl)-5-chlorophenyl]methyl]-1-[(2R,3S)-3-propan-2-ylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is KSLUZXROONTDCX-QFJIIPRISA-N. The full InChI is InChI=1S/C23H32ClF3N4O2/c1-13(2)17-7-8-29-20(17)22(33)31-9-3-4-18(31)21(32)30-12-15-10-16(24)6-5-14(15)11-19(28)23(25,26)27/h5-6,10,13,17-20,29H,3-4,7-9,11-12,28H2,1-2H3,(H,30,32)/t17-,18-,19?,20+/m0/s1.
What are the key properties of (2S)-N-[[2-(2-amino-3,3,3-trifluoropropyl)-5-chlorophenyl]methyl]-1-[(2R,3S)-3-propan-2-ylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
(2S)-N-[[2-(2-amino-3,3,3-trifluoropropyl)-5-chlorophenyl]methyl]-1-[(2R,3S)-3-propan-2-ylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 488.98 g/mol, XLogP of 3.01, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[2-(2-amino-3,3,3-trifluoropropyl)-5-chlorophenyl]methyl]-1-[(2R,3S)-3-propan-2-ylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10299989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).