N-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(5-methyl-2-oxo-1H-quinolin-7-yl)methyl]pyrrolidine-3-carboxamide

C29H29F3N4O2 — CID 68871847

IUPACN-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(5-methyl-2-oxo-1H-quinolin-7-yl)methyl]pyrrolidine-3-carboxamide
SMILESCc1cc(CN(Cc2cc(C#N)cc(C(F)(F)F)c2)C(=O)C2(CC3CC3)CCNC2)cc2[nH]c(=O)ccc12
InChIInChI=1S/C29H29F3N4O2/c1-18-8-21(12-25-24(18)4-5-26(37)35-25)15-36(27(38)28(6-7-34-17-28)13-19-2-3-19)16-22-9-20(14-33)10-23(11-22)29(30,31)32/h4-5,8-12,19,34H,2-3,6-7,13,15-17H2,1H3,(H,35,37)
InChIKeyNNJCWCDTJXXUBJ-UHFFFAOYSA-N
MW522.57 g/mol
LogP5.04
Rot. Bonds7

About N-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(5-methyl-2-oxo-1H-quinolin-7-yl)methyl]pyrrolidine-3-carboxamide

N-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(5-methyl-2-oxo-1H-quinolin-7-yl)methyl]pyrrolidine-3-carboxamide (PubChem CID 68871847) has the molecular formula C29H29F3N4O2 and a molecular weight of 522.57 g/mol. Its IUPAC name is N-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(5-methyl-2-oxo-1H-quinolin-7-yl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(5-methyl-2-oxo-1H-quinolin-7-yl)methyl]pyrrolidine-3-carboxamide
PubChem CID68871847
Molecular FormulaC29H29F3N4O2
Molecular Weight522.57 g/mol
Exact Mass522.22
IUPAC NameN-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(5-methyl-2-oxo-1H-quinolin-7-yl)methyl]pyrrolidine-3-carboxamide
SMILESCc1cc(CN(Cc2cc(C#N)cc(C(F)(F)F)c2)C(=O)C2(CC3CC3)CCNC2)cc2[nH]c(=O)ccc12
InChIInChI=1S/C29H29F3N4O2/c1-18-8-21(12-25-24(18)4-5-26(37)35-25)15-36(27(38)28(6-7-34-17-28)13-19-2-3-19)16-22-9-20(14-33)10-23(11-22)29(30,31)32/h4-5,8-12,19,34H,2-3,6-7,13,15-17H2,1H3,(H,35,37)
InChIKeyNNJCWCDTJXXUBJ-UHFFFAOYSA-N
XLogP5.04
TPSA88.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.57
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(5-methyl-2-oxo-1H-quinolin-7-yl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of N-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(5-methyl-2-oxo-1H-quinolin-7-yl)methyl]pyrrolidine-3-carboxamide (CID 68871847) is N-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(5-methyl-2-oxo-1H-quinolin-7-yl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(5-methyl-2-oxo-1H-quinolin-7-yl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for N-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(5-methyl-2-oxo-1H-quinolin-7-yl)methyl]pyrrolidine-3-carboxamide is Cc1cc(CN(Cc2cc(C#N)cc(C(F)(F)F)c2)C(=O)C2(CC3CC3)CCNC2)cc2[nH]c(=O)ccc12.
What is the InChIKey of N-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(5-methyl-2-oxo-1H-quinolin-7-yl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is NNJCWCDTJXXUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O2/c1-18-8-21(12-25-24(18)4-5-26(37)35-25)15-36(27(38)28(6-7-34-17-28)13-19-2-3-19)16-22-9-20(14-33)10-23(11-22)29(30,31)32/h4-5,8-12,19,34H,2-3,6-7,13,15-17H2,1H3,(H,35,37).
What are the key properties of N-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(5-methyl-2-oxo-1H-quinolin-7-yl)methyl]pyrrolidine-3-carboxamide?
N-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(5-methyl-2-oxo-1H-quinolin-7-yl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 522.57 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(5-methyl-2-oxo-1H-quinolin-7-yl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 68871847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).