2-(4-chlorophenyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-methyl-1H-imidazole-4-carboxamide

C23H21ClF2N6O2 — CID 54454188

IUPAC2-(4-chlorophenyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-methyl-1H-imidazole-4-carboxamide
SMILESCc1[nH]c(-c2ccc(Cl)cc2)nc1C(=O)N[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C23H21ClF2N6O2/c1-13-20(31-21(29-13)15-3-5-16(24)6-4-15)22(33)30-14(2)23(34,10-32-12-27-11-28-32)18-8-7-17(25)9-19(18)26/h3-9,11-12,14,34H,10H2,1-2H3,(H,29,31)(H,30,33)/t14-,23-/m1/s1
InChIKeyWXADISUQMYJAEI-QKFKETGDSA-N
MW486.91 g/mol
LogP3.61
Rot. Bonds7

About 2-(4-chlorophenyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-methyl-1H-imidazole-4-carboxamide

2-(4-chlorophenyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-methyl-1H-imidazole-4-carboxamide (PubChem CID 54454188) has the molecular formula C23H21ClF2N6O2 and a molecular weight of 486.91 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-methyl-1H-imidazole-4-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-methyl-1H-imidazole-4-carboxamide
PubChem CID54454188
Molecular FormulaC23H21ClF2N6O2
Molecular Weight486.91 g/mol
Exact Mass486.14
IUPAC Name2-(4-chlorophenyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-methyl-1H-imidazole-4-carboxamide
SMILESCc1[nH]c(-c2ccc(Cl)cc2)nc1C(=O)N[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C23H21ClF2N6O2/c1-13-20(31-21(29-13)15-3-5-16(24)6-4-15)22(33)30-14(2)23(34,10-32-12-27-11-28-32)18-8-7-17(25)9-19(18)26/h3-9,11-12,14,34H,10H2,1-2H3,(H,29,31)(H,30,33)/t14-,23-/m1/s1
InChIKeyWXADISUQMYJAEI-QKFKETGDSA-N
XLogP3.61
TPSA108.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.91
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2,5-difluorobenzamide
CID 15723994
5-chloro-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]thiophene-2-carboxamide
CID 15723979
2-amino-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-fluorobenzamide
CID 10692655
N-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-(hydroxymethyl)benzamide
CID 67867855
5-tert-butyl-1-(4-chlorophenyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazole-4-carboxamide
CID 5481898
3-amino-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-(4-fluorophenyl)thiophene-2-carboxamide
CID 10672607
2-(4-cyanophenyl)-N-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 5480221
[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]phosphonic acid
CID 175171428
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
N-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 67556562
N-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-[4-(2-methyltetrazol-5-yl)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 67557282
3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 15196322

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-methyl-1H-imidazole-4-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-methyl-1H-imidazole-4-carboxamide (CID 54454188) is 2-(4-chlorophenyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-methyl-1H-imidazole-4-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-methyl-1H-imidazole-4-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-methyl-1H-imidazole-4-carboxamide is Cc1[nH]c(-c2ccc(Cl)cc2)nc1C(=O)N[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 2-(4-chlorophenyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-methyl-1H-imidazole-4-carboxamide?
The InChIKey is WXADISUQMYJAEI-QKFKETGDSA-N. The full InChI is InChI=1S/C23H21ClF2N6O2/c1-13-20(31-21(29-13)15-3-5-16(24)6-4-15)22(33)30-14(2)23(34,10-32-12-27-11-28-32)18-8-7-17(25)9-19(18)26/h3-9,11-12,14,34H,10H2,1-2H3,(H,29,31)(H,30,33)/t14-,23-/m1/s1.
What are the key properties of 2-(4-chlorophenyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-methyl-1H-imidazole-4-carboxamide?
2-(4-chlorophenyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-methyl-1H-imidazole-4-carboxamide has a molecular weight of 486.91 g/mol, XLogP of 3.61, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-methyl-1H-imidazole-4-carboxamide is sourced from PubChem (CID 54454188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).