tert-butyl 4-[[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate

C32H39F7N4O3 — CID 86655737

IUPACtert-butyl 4-[[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate
SMILESCN(C(=O)N(C)[C@@H]1CN(CC2CCN(C(=O)OC(C)(C)C)CC2)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C32H39F7N4O3/c1-30(2,3)46-29(45)43-12-10-20(11-13-43)17-42-18-26(21-6-8-24(33)9-7-21)27(19-42)41(5)28(44)40(4)25-15-22(31(34,35)36)14-23(16-25)32(37,38)39/h6-9,14-16,20,26-27H,10-13,17-19H2,1-5H3/t26-,27+/m0/s1
InChIKeyWZWPKEYIRXLDSH-RRPNLBNLSA-N
MW660.68 g/mol
LogP7.47
Rot. Bonds5

About tert-butyl 4-[[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 86655737) has the molecular formula C32H39F7N4O3 and a molecular weight of 660.68 g/mol. Its IUPAC name is tert-butyl 4-[[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate
PubChem CID86655737
Molecular FormulaC32H39F7N4O3
Molecular Weight660.68 g/mol
Exact Mass660.29
IUPAC Nametert-butyl 4-[[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate
SMILESCN(C(=O)N(C)[C@@H]1CN(CC2CCN(C(=O)OC(C)(C)C)CC2)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C32H39F7N4O3/c1-30(2,3)46-29(45)43-12-10-20(11-13-43)17-42-18-26(21-6-8-24(33)9-7-21)27(19-42)41(5)28(44)40(4)25-15-22(31(34,35)36)14-23(16-25)32(37,38)39/h6-9,14-16,20,26-27H,10-13,17-19H2,1-5H3/t26-,27+/m0/s1
InChIKeyWZWPKEYIRXLDSH-RRPNLBNLSA-N
XLogP7.47
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.68
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate (CID 86655737) is tert-butyl 4-[[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate is CN(C(=O)N(C)[C@@H]1CN(CC2CCN(C(=O)OC(C)(C)C)CC2)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 4-[[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is WZWPKEYIRXLDSH-RRPNLBNLSA-N. The full InChI is InChI=1S/C32H39F7N4O3/c1-30(2,3)46-29(45)43-12-10-20(11-13-43)17-42-18-26(21-6-8-24(33)9-7-21)27(19-42)41(5)28(44)40(4)25-15-22(31(34,35)36)14-23(16-25)32(37,38)39/h6-9,14-16,20,26-27H,10-13,17-19H2,1-5H3/t26-,27+/m0/s1.
What are the key properties of tert-butyl 4-[[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 660.68 g/mol, XLogP of 7.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 86655737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).