(4S)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methyl]-2-oxoimidazolidine-4-carboxamide

C20H22ClF5N4O2 — CID 167527861

IUPAC(4S)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methyl]-2-oxoimidazolidine-4-carboxamide
SMILESO=C1NC[C@@H](C(=O)N[C@@H](c2ccc(F)c(Cl)c2F)C2CCN(C3(C(F)(F)F)CC3)CC2)N1
InChIInChI=1S/C20H22ClF5N4O2/c21-14-12(22)2-1-11(15(14)23)16(29-17(31)13-9-27-18(32)28-13)10-3-7-30(8-4-10)19(5-6-19)20(24,25)26/h1-2,10,13,16H,3-9H2,(H,29,31)(H2,27,28,32)/t13-,16+/m0/s1
InChIKeyTXMZTVOEZCLPIF-XJKSGUPXSA-N
MW480.87 g/mol
LogP3.26
Rot. Bonds5

About (4S)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methyl]-2-oxoimidazolidine-4-carboxamide

(4S)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methyl]-2-oxoimidazolidine-4-carboxamide (PubChem CID 167527861) has the molecular formula C20H22ClF5N4O2 and a molecular weight of 480.87 g/mol. Its IUPAC name is (4S)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methyl]-2-oxoimidazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methyl]-2-oxoimidazolidine-4-carboxamide
PubChem CID167527861
Molecular FormulaC20H22ClF5N4O2
Molecular Weight480.87 g/mol
Exact Mass480.14
IUPAC Name(4S)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methyl]-2-oxoimidazolidine-4-carboxamide
SMILESO=C1NC[C@@H](C(=O)N[C@@H](c2ccc(F)c(Cl)c2F)C2CCN(C3(C(F)(F)F)CC3)CC2)N1
InChIInChI=1S/C20H22ClF5N4O2/c21-14-12(22)2-1-11(15(14)23)16(29-17(31)13-9-27-18(32)28-13)10-3-7-30(8-4-10)19(5-6-19)20(24,25)26/h1-2,10,13,16H,3-9H2,(H,29,31)(H2,27,28,32)/t13-,16+/m0/s1
InChIKeyTXMZTVOEZCLPIF-XJKSGUPXSA-N
XLogP3.26
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.87
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4S)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methyl]-2-oxoimidazolidine-4-carboxamide with MolForge

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Related Compounds

(4S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-dimethyl-2-oxoimidazolidine-4-carboxamide
CID 52944502
US10285989, Example 1
CID 145996093
US10285989, Example 26
CID 145996108
US10285989, Example 80
CID 145996161
US10285989, Example 168
CID 145996238
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-methyl-1-(2-morpholin-4-ylethyl)-2-oxoimidazolidine-4-carboxamide
CID 52946708
(4S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-ethyl-1-methyl-2-oxoimidazolidine-4-carboxamide
CID 71450788

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methyl]-2-oxoimidazolidine-4-carboxamide?
The IUPAC name of (4S)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methyl]-2-oxoimidazolidine-4-carboxamide (CID 167527861) is (4S)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methyl]-2-oxoimidazolidine-4-carboxamide.
What is the SMILES notation for (4S)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methyl]-2-oxoimidazolidine-4-carboxamide?
The canonical SMILES for (4S)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methyl]-2-oxoimidazolidine-4-carboxamide is O=C1NC[C@@H](C(=O)N[C@@H](c2ccc(F)c(Cl)c2F)C2CCN(C3(C(F)(F)F)CC3)CC2)N1.
What is the InChIKey of (4S)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methyl]-2-oxoimidazolidine-4-carboxamide?
The InChIKey is TXMZTVOEZCLPIF-XJKSGUPXSA-N. The full InChI is InChI=1S/C20H22ClF5N4O2/c21-14-12(22)2-1-11(15(14)23)16(29-17(31)13-9-27-18(32)28-13)10-3-7-30(8-4-10)19(5-6-19)20(24,25)26/h1-2,10,13,16H,3-9H2,(H,29,31)(H2,27,28,32)/t13-,16+/m0/s1.
What are the key properties of (4S)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methyl]-2-oxoimidazolidine-4-carboxamide?
(4S)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methyl]-2-oxoimidazolidine-4-carboxamide has a molecular weight of 480.87 g/mol, XLogP of 3.26, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methyl]-2-oxoimidazolidine-4-carboxamide is sourced from PubChem (CID 167527861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).