N-[2-[(2R,5R)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethyl]-3-[4-[(4-methylphenyl)methylsulfonyl]phenyl]prop-2-enamide

C34H34F3N3O4S — CID 68947460

IUPACN-[2-[(2R,5R)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethyl]-3-[4-[(4-methylphenyl)methylsulfonyl]phenyl]prop-2-enamide
SMILESCc1ccc(CS(=O)(=O)c2ccc(C=CC(=O)NCC[C@H]3CC[C@@H](C)N3c3ccc4[nH]c(=O)cc(C(F)(F)F)c4c3)cc2)cc1
InChIInChI=1S/C34H34F3N3O4S/c1-22-3-6-25(7-4-22)21-45(43,44)28-13-8-24(9-14-28)10-16-32(41)38-18-17-26-11-5-23(2)40(26)27-12-15-31-29(19-27)30(34(35,36)37)20-33(42)39-31/h3-4,6-10,12-16,19-20,23,26H,5,11,17-18,21H2,1-2H3,(H,38,41)(H,39,42)/t23-,26-/m1/s1
InChIKeyAQNJZIUMLQDVPJ-ZEQKJWHPSA-N
MW637.72 g/mol
LogP6.41
Rot. Bonds9

About N-[2-[(2R,5R)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethyl]-3-[4-[(4-methylphenyl)methylsulfonyl]phenyl]prop-2-enamide

N-[2-[(2R,5R)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethyl]-3-[4-[(4-methylphenyl)methylsulfonyl]phenyl]prop-2-enamide (PubChem CID 68947460) has the molecular formula C34H34F3N3O4S and a molecular weight of 637.72 g/mol. Its IUPAC name is N-[2-[(2R,5R)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethyl]-3-[4-[(4-methylphenyl)methylsulfonyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[(2R,5R)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethyl]-3-[4-[(4-methylphenyl)methylsulfonyl]phenyl]prop-2-enamide
PubChem CID68947460
Molecular FormulaC34H34F3N3O4S
Molecular Weight637.72 g/mol
Exact Mass637.22
IUPAC NameN-[2-[(2R,5R)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethyl]-3-[4-[(4-methylphenyl)methylsulfonyl]phenyl]prop-2-enamide
SMILESCc1ccc(CS(=O)(=O)c2ccc(C=CC(=O)NCC[C@H]3CC[C@@H](C)N3c3ccc4[nH]c(=O)cc(C(F)(F)F)c4c3)cc2)cc1
InChIInChI=1S/C34H34F3N3O4S/c1-22-3-6-25(7-4-22)21-45(43,44)28-13-8-24(9-14-28)10-16-32(41)38-18-17-26-11-5-23(2)40(26)27-12-15-31-29(19-27)30(34(35,36)37)20-33(42)39-31/h3-4,6-10,12-16,19-20,23,26H,5,11,17-18,21H2,1-2H3,(H,38,41)(H,39,42)/t23-,26-/m1/s1
InChIKeyAQNJZIUMLQDVPJ-ZEQKJWHPSA-N
XLogP6.41
TPSA99.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.72
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R,5R)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethyl]-3-[4-[(4-methylphenyl)methylsulfonyl]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[(2R,5R)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethyl]-3-[4-[(4-methylphenyl)methylsulfonyl]phenyl]prop-2-enamide (CID 68947460) is N-[2-[(2R,5R)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethyl]-3-[4-[(4-methylphenyl)methylsulfonyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[(2R,5R)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethyl]-3-[4-[(4-methylphenyl)methylsulfonyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[(2R,5R)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethyl]-3-[4-[(4-methylphenyl)methylsulfonyl]phenyl]prop-2-enamide is Cc1ccc(CS(=O)(=O)c2ccc(C=CC(=O)NCC[C@H]3CC[C@@H](C)N3c3ccc4[nH]c(=O)cc(C(F)(F)F)c4c3)cc2)cc1.
What is the InChIKey of N-[2-[(2R,5R)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethyl]-3-[4-[(4-methylphenyl)methylsulfonyl]phenyl]prop-2-enamide?
The InChIKey is AQNJZIUMLQDVPJ-ZEQKJWHPSA-N. The full InChI is InChI=1S/C34H34F3N3O4S/c1-22-3-6-25(7-4-22)21-45(43,44)28-13-8-24(9-14-28)10-16-32(41)38-18-17-26-11-5-23(2)40(26)27-12-15-31-29(19-27)30(34(35,36)37)20-33(42)39-31/h3-4,6-10,12-16,19-20,23,26H,5,11,17-18,21H2,1-2H3,(H,38,41)(H,39,42)/t23-,26-/m1/s1.
What are the key properties of N-[2-[(2R,5R)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethyl]-3-[4-[(4-methylphenyl)methylsulfonyl]phenyl]prop-2-enamide?
N-[2-[(2R,5R)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethyl]-3-[4-[(4-methylphenyl)methylsulfonyl]phenyl]prop-2-enamide has a molecular weight of 637.72 g/mol, XLogP of 6.41, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R,5R)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethyl]-3-[4-[(4-methylphenyl)methylsulfonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 68947460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).