(4S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-1-(1-methylimidazol-2-yl)-2-oxoimidazolidine-4-carboxamide

C17H17ClF3N5O2 — CID 52947971

IUPAC(4S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-1-(1-methylimidazol-2-yl)-2-oxoimidazolidine-4-carboxamide
SMILESCN1C(=O)N(c2nccn2C)C[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C17H17ClF3N5O2/c1-24-7-6-22-15(24)26-9-12(25(2)16(26)28)14(27)23-8-10-4-3-5-11(13(10)18)17(19,20)21/h3-7,12H,8-9H2,1-2H3,(H,23,27)/t12-/m0/s1
InChIKeyWIHBWDVMBGBDIN-LBPRGKRZSA-N
MW415.80 g/mol
LogP2.65
Rot. Bonds4

About (4S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-1-(1-methylimidazol-2-yl)-2-oxoimidazolidine-4-carboxamide

(4S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-1-(1-methylimidazol-2-yl)-2-oxoimidazolidine-4-carboxamide (PubChem CID 52947971) has the molecular formula C17H17ClF3N5O2 and a molecular weight of 415.80 g/mol. Its IUPAC name is (4S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-1-(1-methylimidazol-2-yl)-2-oxoimidazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-1-(1-methylimidazol-2-yl)-2-oxoimidazolidine-4-carboxamide
PubChem CID52947971
Molecular FormulaC17H17ClF3N5O2
Molecular Weight415.80 g/mol
Exact Mass415.10
IUPAC Name(4S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-1-(1-methylimidazol-2-yl)-2-oxoimidazolidine-4-carboxamide
SMILESCN1C(=O)N(c2nccn2C)C[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C17H17ClF3N5O2/c1-24-7-6-22-15(24)26-9-12(25(2)16(26)28)14(27)23-8-10-4-3-5-11(13(10)18)17(19,20)21/h3-7,12H,8-9H2,1-2H3,(H,23,27)/t12-/m0/s1
InChIKeyWIHBWDVMBGBDIN-LBPRGKRZSA-N
XLogP2.65
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.80
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-1-(1-methylimidazol-2-yl)-2-oxoimidazolidine-4-carboxamide?
The IUPAC name of (4S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-1-(1-methylimidazol-2-yl)-2-oxoimidazolidine-4-carboxamide (CID 52947971) is (4S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-1-(1-methylimidazol-2-yl)-2-oxoimidazolidine-4-carboxamide.
What is the SMILES notation for (4S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-1-(1-methylimidazol-2-yl)-2-oxoimidazolidine-4-carboxamide?
The canonical SMILES for (4S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-1-(1-methylimidazol-2-yl)-2-oxoimidazolidine-4-carboxamide is CN1C(=O)N(c2nccn2C)C[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of (4S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-1-(1-methylimidazol-2-yl)-2-oxoimidazolidine-4-carboxamide?
The InChIKey is WIHBWDVMBGBDIN-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H17ClF3N5O2/c1-24-7-6-22-15(24)26-9-12(25(2)16(26)28)14(27)23-8-10-4-3-5-11(13(10)18)17(19,20)21/h3-7,12H,8-9H2,1-2H3,(H,23,27)/t12-/m0/s1.
What are the key properties of (4S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-1-(1-methylimidazol-2-yl)-2-oxoimidazolidine-4-carboxamide?
(4S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-1-(1-methylimidazol-2-yl)-2-oxoimidazolidine-4-carboxamide has a molecular weight of 415.80 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-1-(1-methylimidazol-2-yl)-2-oxoimidazolidine-4-carboxamide is sourced from PubChem (CID 52947971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).