(4S)-N-[(1R)-1-(3-chloro-2,4-difluorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-oxoimidazolidine-4-carboxamide

C19H21ClF5N3O2 — CID 167527828

IUPAC(4S)-N-[(1R)-1-(3-chloro-2,4-difluorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-oxoimidazolidine-4-carboxamide
SMILESO=C1NC[C@@H](C(=O)N[C@H](CC2CCC(C(F)(F)F)CC2)c2ccc(F)c(Cl)c2F)N1
InChIInChI=1S/C19H21ClF5N3O2/c20-15-12(21)6-5-11(16(15)22)13(27-17(29)14-8-26-18(30)28-14)7-9-1-3-10(4-2-9)19(23,24)25/h5-6,9-10,13-14H,1-4,7-8H2,(H,27,29)(H2,26,28,30)/t9?,10?,13-,14+/m1/s1
InChIKeyOYROJSBSFMSBQI-FEZLSPKCSA-N
MW453.84 g/mol
LogP4.22
Rot. Bonds5

About (4S)-N-[(1R)-1-(3-chloro-2,4-difluorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-oxoimidazolidine-4-carboxamide

(4S)-N-[(1R)-1-(3-chloro-2,4-difluorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-oxoimidazolidine-4-carboxamide (PubChem CID 167527828) has the molecular formula C19H21ClF5N3O2 and a molecular weight of 453.84 g/mol. Its IUPAC name is (4S)-N-[(1R)-1-(3-chloro-2,4-difluorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-oxoimidazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[(1R)-1-(3-chloro-2,4-difluorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-oxoimidazolidine-4-carboxamide
PubChem CID167527828
Molecular FormulaC19H21ClF5N3O2
Molecular Weight453.84 g/mol
Exact Mass453.12
IUPAC Name(4S)-N-[(1R)-1-(3-chloro-2,4-difluorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-oxoimidazolidine-4-carboxamide
SMILESO=C1NC[C@@H](C(=O)N[C@H](CC2CCC(C(F)(F)F)CC2)c2ccc(F)c(Cl)c2F)N1
InChIInChI=1S/C19H21ClF5N3O2/c20-15-12(21)6-5-11(16(15)22)13(27-17(29)14-8-26-18(30)28-14)7-9-1-3-10(4-2-9)19(23,24)25/h5-6,9-10,13-14H,1-4,7-8H2,(H,27,29)(H2,26,28,30)/t9?,10?,13-,14+/m1/s1
InChIKeyOYROJSBSFMSBQI-FEZLSPKCSA-N
XLogP4.22
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.84
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(4S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-dimethyl-2-oxoimidazolidine-4-carboxamide
CID 52944502
US20230312528, Example 61
CID 162509632
US20230312528, Example 17A
CID 162520837
US11802122, Example 17A
CID 162520874
(4S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-1-(1-methylpiperidin-4-yl)-2-oxoimidazolidine-4-carboxamide
CID 52942125
(4S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-2-oxoimidazolidine-4-carboxamide
CID 52944504
(4S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-ethyl-1-methyl-2-oxoimidazolidine-4-carboxamide
CID 71450788
(4S)-N-[[2-chloro-4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1,3-dimethyl-2-oxoimidazolidine-4-carboxamide
CID 71450794
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-dimethyl-2-oxoimidazolidine-4-carboxamide
CID 24970122
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-2-oxo-1-piperidin-4-ylimidazolidine-4-carboxamide
CID 25097732
(4S)-N-[(2-chloro-4-fluorophenyl)methyl]-3-ethyl-1-methyl-2-oxoimidazolidine-4-carboxamide
CID 71463297
US9815796, Example 18
CID 139267949

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(1R)-1-(3-chloro-2,4-difluorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-oxoimidazolidine-4-carboxamide?
The IUPAC name of (4S)-N-[(1R)-1-(3-chloro-2,4-difluorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-oxoimidazolidine-4-carboxamide (CID 167527828) is (4S)-N-[(1R)-1-(3-chloro-2,4-difluorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-oxoimidazolidine-4-carboxamide.
What is the SMILES notation for (4S)-N-[(1R)-1-(3-chloro-2,4-difluorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-oxoimidazolidine-4-carboxamide?
The canonical SMILES for (4S)-N-[(1R)-1-(3-chloro-2,4-difluorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-oxoimidazolidine-4-carboxamide is O=C1NC[C@@H](C(=O)N[C@H](CC2CCC(C(F)(F)F)CC2)c2ccc(F)c(Cl)c2F)N1.
What is the InChIKey of (4S)-N-[(1R)-1-(3-chloro-2,4-difluorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-oxoimidazolidine-4-carboxamide?
The InChIKey is OYROJSBSFMSBQI-FEZLSPKCSA-N. The full InChI is InChI=1S/C19H21ClF5N3O2/c20-15-12(21)6-5-11(16(15)22)13(27-17(29)14-8-26-18(30)28-14)7-9-1-3-10(4-2-9)19(23,24)25/h5-6,9-10,13-14H,1-4,7-8H2,(H,27,29)(H2,26,28,30)/t9?,10?,13-,14+/m1/s1.
What are the key properties of (4S)-N-[(1R)-1-(3-chloro-2,4-difluorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-oxoimidazolidine-4-carboxamide?
(4S)-N-[(1R)-1-(3-chloro-2,4-difluorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-oxoimidazolidine-4-carboxamide has a molecular weight of 453.84 g/mol, XLogP of 4.22, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[(1R)-1-(3-chloro-2,4-difluorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-oxoimidazolidine-4-carboxamide is sourced from PubChem (CID 167527828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).