N-[1-[3-[4-[(3R)-3-[(4-chloro-2-fluorophenyl)carbamoylamino]-2-oxopyrrolidin-1-yl]-2,3-difluorophenyl]phenyl]ethyl]acetamide

C27H24ClF3N4O3 — CID 139455084

IUPACN-[1-[3-[4-[(3R)-3-[(4-chloro-2-fluorophenyl)carbamoylamino]-2-oxopyrrolidin-1-yl]-2,3-difluorophenyl]phenyl]ethyl]acetamide
SMILESCC(=O)NC(C)c1cccc(-c2ccc(N3CC[C@@H](NC(=O)Nc4ccc(Cl)cc4F)C3=O)c(F)c2F)c1
InChIInChI=1S/C27H24ClF3N4O3/c1-14(32-15(2)36)16-4-3-5-17(12-16)19-7-9-23(25(31)24(19)30)35-11-10-22(26(35)37)34-27(38)33-21-8-6-18(28)13-20(21)29/h3-9,12-14,22H,10-11H2,1-2H3,(H,32,36)(H2,33,34,38)/t14?,22-/m1/s1
InChIKeyJIZVGYVOJRMEGW-PSRIUPCASA-N
MW544.96 g/mol
LogP5.55
Rot. Bonds6

About N-[1-[3-[4-[(3R)-3-[(4-chloro-2-fluorophenyl)carbamoylamino]-2-oxopyrrolidin-1-yl]-2,3-difluorophenyl]phenyl]ethyl]acetamide

N-[1-[3-[4-[(3R)-3-[(4-chloro-2-fluorophenyl)carbamoylamino]-2-oxopyrrolidin-1-yl]-2,3-difluorophenyl]phenyl]ethyl]acetamide (PubChem CID 139455084) has the molecular formula C27H24ClF3N4O3 and a molecular weight of 544.96 g/mol. Its IUPAC name is N-[1-[3-[4-[(3R)-3-[(4-chloro-2-fluorophenyl)carbamoylamino]-2-oxopyrrolidin-1-yl]-2,3-difluorophenyl]phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[1-[3-[4-[(3R)-3-[(4-chloro-2-fluorophenyl)carbamoylamino]-2-oxopyrrolidin-1-yl]-2,3-difluorophenyl]phenyl]ethyl]acetamide
PubChem CID139455084
Molecular FormulaC27H24ClF3N4O3
Molecular Weight544.96 g/mol
Exact Mass544.15
IUPAC NameN-[1-[3-[4-[(3R)-3-[(4-chloro-2-fluorophenyl)carbamoylamino]-2-oxopyrrolidin-1-yl]-2,3-difluorophenyl]phenyl]ethyl]acetamide
SMILESCC(=O)NC(C)c1cccc(-c2ccc(N3CC[C@@H](NC(=O)Nc4ccc(Cl)cc4F)C3=O)c(F)c2F)c1
InChIInChI=1S/C27H24ClF3N4O3/c1-14(32-15(2)36)16-4-3-5-17(12-16)19-7-9-23(25(31)24(19)30)35-11-10-22(26(35)37)34-27(38)33-21-8-6-18(28)13-20(21)29/h3-9,12-14,22H,10-11H2,1-2H3,(H,32,36)(H2,33,34,38)/t14?,22-/m1/s1
InChIKeyJIZVGYVOJRMEGW-PSRIUPCASA-N
XLogP5.55
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.96
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[4-[(3R)-3-[(4-chloro-2-fluorophenyl)carbamoylamino]-2-oxopyrrolidin-1-yl]-2,3-difluorophenyl]phenyl]ethyl]acetamide?
The IUPAC name of N-[1-[3-[4-[(3R)-3-[(4-chloro-2-fluorophenyl)carbamoylamino]-2-oxopyrrolidin-1-yl]-2,3-difluorophenyl]phenyl]ethyl]acetamide (CID 139455084) is N-[1-[3-[4-[(3R)-3-[(4-chloro-2-fluorophenyl)carbamoylamino]-2-oxopyrrolidin-1-yl]-2,3-difluorophenyl]phenyl]ethyl]acetamide.
What is the SMILES notation for N-[1-[3-[4-[(3R)-3-[(4-chloro-2-fluorophenyl)carbamoylamino]-2-oxopyrrolidin-1-yl]-2,3-difluorophenyl]phenyl]ethyl]acetamide?
The canonical SMILES for N-[1-[3-[4-[(3R)-3-[(4-chloro-2-fluorophenyl)carbamoylamino]-2-oxopyrrolidin-1-yl]-2,3-difluorophenyl]phenyl]ethyl]acetamide is CC(=O)NC(C)c1cccc(-c2ccc(N3CC[C@@H](NC(=O)Nc4ccc(Cl)cc4F)C3=O)c(F)c2F)c1.
What is the InChIKey of N-[1-[3-[4-[(3R)-3-[(4-chloro-2-fluorophenyl)carbamoylamino]-2-oxopyrrolidin-1-yl]-2,3-difluorophenyl]phenyl]ethyl]acetamide?
The InChIKey is JIZVGYVOJRMEGW-PSRIUPCASA-N. The full InChI is InChI=1S/C27H24ClF3N4O3/c1-14(32-15(2)36)16-4-3-5-17(12-16)19-7-9-23(25(31)24(19)30)35-11-10-22(26(35)37)34-27(38)33-21-8-6-18(28)13-20(21)29/h3-9,12-14,22H,10-11H2,1-2H3,(H,32,36)(H2,33,34,38)/t14?,22-/m1/s1.
What are the key properties of N-[1-[3-[4-[(3R)-3-[(4-chloro-2-fluorophenyl)carbamoylamino]-2-oxopyrrolidin-1-yl]-2,3-difluorophenyl]phenyl]ethyl]acetamide?
N-[1-[3-[4-[(3R)-3-[(4-chloro-2-fluorophenyl)carbamoylamino]-2-oxopyrrolidin-1-yl]-2,3-difluorophenyl]phenyl]ethyl]acetamide has a molecular weight of 544.96 g/mol, XLogP of 5.55, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[4-[(3R)-3-[(4-chloro-2-fluorophenyl)carbamoylamino]-2-oxopyrrolidin-1-yl]-2,3-difluorophenyl]phenyl]ethyl]acetamide is sourced from PubChem (CID 139455084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).