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

C18H20ClF5N4O2 — CID 169429124

IUPAC(4S)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[(4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]methyl]-2-oxoimidazolidine-4-carboxamide
SMILESCN1CC[C@H]([C@H](NC(=O)[C@@H]2CNC(=O)N2)c2ccc(F)c(Cl)c2F)CC1C(F)(F)F
InChIInChI=1S/C18H20ClF5N4O2/c1-28-5-4-8(6-12(28)18(22,23)24)15(9-2-3-10(20)13(19)14(9)21)27-16(29)11-7-25-17(30)26-11/h2-3,8,11-12,15H,4-7H2,1H3,(H,27,29)(H2,25,26,30)/t8-,11-,12?,15-/m0/s1
InChIKeyLWTCDSUAQBBSPR-HXTGIALESA-N
MW454.83 g/mol
LogP2.73
Rot. Bonds4

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

(4S)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[(4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]methyl]-2-oxoimidazolidine-4-carboxamide (PubChem CID 169429124) has the molecular formula C18H20ClF5N4O2 and a molecular weight of 454.83 g/mol. Its IUPAC name is (4S)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[(4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]methyl]-2-oxoimidazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[(4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]methyl]-2-oxoimidazolidine-4-carboxamide
PubChem CID169429124
Molecular FormulaC18H20ClF5N4O2
Molecular Weight454.83 g/mol
Exact Mass454.12
IUPAC Name(4S)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[(4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]methyl]-2-oxoimidazolidine-4-carboxamide
SMILESCN1CC[C@H]([C@H](NC(=O)[C@@H]2CNC(=O)N2)c2ccc(F)c(Cl)c2F)CC1C(F)(F)F
InChIInChI=1S/C18H20ClF5N4O2/c1-28-5-4-8(6-12(28)18(22,23)24)15(9-2-3-10(20)13(19)14(9)21)27-16(29)11-7-25-17(30)26-11/h2-3,8,11-12,15H,4-7H2,1H3,(H,27,29)(H2,25,26,30)/t8-,11-,12?,15-/m0/s1
InChIKeyLWTCDSUAQBBSPR-HXTGIALESA-N
XLogP2.73
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.83
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[(4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]methyl]-2-oxoimidazolidine-4-carboxamide?
The IUPAC name of (4S)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[(4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]methyl]-2-oxoimidazolidine-4-carboxamide (CID 169429124) is (4S)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[(4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]methyl]-2-oxoimidazolidine-4-carboxamide.
What is the SMILES notation for (4S)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[(4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]methyl]-2-oxoimidazolidine-4-carboxamide?
The canonical SMILES for (4S)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[(4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]methyl]-2-oxoimidazolidine-4-carboxamide is CN1CC[C@H]([C@H](NC(=O)[C@@H]2CNC(=O)N2)c2ccc(F)c(Cl)c2F)CC1C(F)(F)F.
What is the InChIKey of (4S)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[(4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]methyl]-2-oxoimidazolidine-4-carboxamide?
The InChIKey is LWTCDSUAQBBSPR-HXTGIALESA-N. The full InChI is InChI=1S/C18H20ClF5N4O2/c1-28-5-4-8(6-12(28)18(22,23)24)15(9-2-3-10(20)13(19)14(9)21)27-16(29)11-7-25-17(30)26-11/h2-3,8,11-12,15H,4-7H2,1H3,(H,27,29)(H2,25,26,30)/t8-,11-,12?,15-/m0/s1.
What are the key properties of (4S)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[(4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]methyl]-2-oxoimidazolidine-4-carboxamide?
(4S)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[(4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]methyl]-2-oxoimidazolidine-4-carboxamide has a molecular weight of 454.83 g/mol, XLogP of 2.73, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[(4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]methyl]-2-oxoimidazolidine-4-carboxamide is sourced from PubChem (CID 169429124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).