N-[(3-acetamido-4-fluorophenyl)methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)pyrrolidine-3-carboxamide

C27H28F7N3O2 — CID 87719061

IUPACN-[(3-acetamido-4-fluorophenyl)methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)pyrrolidine-3-carboxamide
SMILESCC(=O)Nc1cc(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)C2(CC3CC3)CCNC2)ccc1F
InChIInChI=1S/C27H28F7N3O2/c1-16(38)36-23-10-18(4-5-22(23)28)13-37(24(39)25(6-7-35-15-25)12-17-2-3-17)14-19-8-20(26(29,30)31)11-21(9-19)27(32,33)34/h4-5,8-11,17,35H,2-3,6-7,12-15H2,1H3,(H,36,38)
InChIKeyXZCSBMOJRBVKLH-UHFFFAOYSA-N
MW559.53 g/mol
LogP6.13
Rot. Bonds8

About N-[(3-acetamido-4-fluorophenyl)methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)pyrrolidine-3-carboxamide

N-[(3-acetamido-4-fluorophenyl)methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)pyrrolidine-3-carboxamide (PubChem CID 87719061) has the molecular formula C27H28F7N3O2 and a molecular weight of 559.53 g/mol. Its IUPAC name is N-[(3-acetamido-4-fluorophenyl)methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(3-acetamido-4-fluorophenyl)methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)pyrrolidine-3-carboxamide
PubChem CID87719061
Molecular FormulaC27H28F7N3O2
Molecular Weight559.53 g/mol
Exact Mass559.21
IUPAC NameN-[(3-acetamido-4-fluorophenyl)methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)pyrrolidine-3-carboxamide
SMILESCC(=O)Nc1cc(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)C2(CC3CC3)CCNC2)ccc1F
InChIInChI=1S/C27H28F7N3O2/c1-16(38)36-23-10-18(4-5-22(23)28)13-37(24(39)25(6-7-35-15-25)12-17-2-3-17)14-19-8-20(26(29,30)31)11-21(9-19)27(32,33)34/h4-5,8-11,17,35H,2-3,6-7,12-15H2,1H3,(H,36,38)
InChIKeyXZCSBMOJRBVKLH-UHFFFAOYSA-N
XLogP6.13
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.53
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[[4-fluoro-3-(methanesulfonamido)phenyl]methyl]pyrrolidine-3-carboxamide
CID 87719654
N-[[3-[acetyl(methyl)amino]-4-fluorophenyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)pyrrolidine-3-carboxamide
CID 87719098
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]pyrrolidine-3-carboxamide
CID 87719270
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(4-fluoro-2-oxo-3H-1,3-benzothiazol-7-yl)methyl]pyrrolidine-3-carboxamide
CID 87607586
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-N-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)methyl]piperidine-4-carboxamide
CID 87607890
N-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 68871703
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-N-[(5-methyl-2-oxo-1H-quinolin-7-yl)methyl]piperidine-4-carboxamide
CID 87607480
N-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(5-methyl-2-oxo-1H-quinolin-7-yl)methyl]pyrrolidine-3-carboxamide
CID 68871847
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(8-fluoro-2-methyl-4-oxo-3,8-dihydroisoquinolin-5-yl)methyl]pyrrolidine-3-carboxamide
CID 87608044
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-N-(4-hydroxy-2-methoxycyclohexyl)piperidine-4-carboxamide
CID 87719268
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-N-[(2-cyclopropyl-4-oxo-3,8-dihydroisoquinolin-7-yl)methyl]piperidine-4-carboxamide
CID 87607267
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-N-[2-hydroxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]piperidine-4-carboxamide
CID 87607377

Frequently Asked Questions

What is the IUPAC name of N-[(3-acetamido-4-fluorophenyl)methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-[(3-acetamido-4-fluorophenyl)methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)pyrrolidine-3-carboxamide (CID 87719061) is N-[(3-acetamido-4-fluorophenyl)methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(3-acetamido-4-fluorophenyl)methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-[(3-acetamido-4-fluorophenyl)methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)pyrrolidine-3-carboxamide is CC(=O)Nc1cc(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)C2(CC3CC3)CCNC2)ccc1F.
What is the InChIKey of N-[(3-acetamido-4-fluorophenyl)methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)pyrrolidine-3-carboxamide?
The InChIKey is XZCSBMOJRBVKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F7N3O2/c1-16(38)36-23-10-18(4-5-22(23)28)13-37(24(39)25(6-7-35-15-25)12-17-2-3-17)14-19-8-20(26(29,30)31)11-21(9-19)27(32,33)34/h4-5,8-11,17,35H,2-3,6-7,12-15H2,1H3,(H,36,38).
What are the key properties of N-[(3-acetamido-4-fluorophenyl)methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)pyrrolidine-3-carboxamide?
N-[(3-acetamido-4-fluorophenyl)methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 559.53 g/mol, XLogP of 6.13, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-acetamido-4-fluorophenyl)methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 87719061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).