4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N-phenylpiperazine-1-carboxamide

C23H26F2N6O2 — CID 15481717

IUPAC4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N-phenylpiperazine-1-carboxamide
SMILESC[C@@H](N1CCN(C(=O)Nc2ccccc2)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C23H26F2N6O2/c1-17(29-9-11-30(12-10-29)22(32)28-19-5-3-2-4-6-19)23(33,14-31-16-26-15-27-31)20-8-7-18(24)13-21(20)25/h2-8,13,15-17,33H,9-12,14H2,1H3,(H,28,32)/t17-,23-/m1/s1
InChIKeyKXBLSLYQDZYKLG-UZUQRXQVSA-N
MW456.50 g/mol
LogP2.68
Rot. Bonds6

About 4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N-phenylpiperazine-1-carboxamide

4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N-phenylpiperazine-1-carboxamide (PubChem CID 15481717) has the molecular formula C23H26F2N6O2 and a molecular weight of 456.50 g/mol. Its IUPAC name is 4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N-phenylpiperazine-1-carboxamide
PubChem CID15481717
Molecular FormulaC23H26F2N6O2
Molecular Weight456.50 g/mol
Exact Mass456.21
IUPAC Name4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N-phenylpiperazine-1-carboxamide
SMILESC[C@@H](N1CCN(C(=O)Nc2ccccc2)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C23H26F2N6O2/c1-17(29-9-11-30(12-10-29)22(32)28-19-5-3-2-4-6-19)23(33,14-31-16-26-15-27-31)20-8-7-18(24)13-21(20)25/h2-8,13,15-17,33H,9-12,14H2,1H3,(H,28,32)/t17-,23-/m1/s1
InChIKeyKXBLSLYQDZYKLG-UZUQRXQVSA-N
XLogP2.68
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N-phenylpiperazine-2-carboxamide
CID 54093334
(2R,3R)-3-(4-benzylpiperidin-1-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 10812352
(3R)-3-[4-(2-chloroanilino)piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 138578178
3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 15196322
3-(2,4-difluorophenyl)-3-hydroxy-N,2-dimethyl-4-(1,2,4-triazol-1-yl)butanamide
CID 70521324
(2R,3R)-3-[4-(cyclopropylmethylidene)piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 54025900
2-(2,4-difluorophenyl)-3-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 123857305
[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-[4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]methanone
CID 68555991
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
(2R,3R)-2-(2,4-difluorophenyl)-3-(3-methyl-5-phenylpyrazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 67148491
(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 10588875
(2S,3S)-2-(2,4-difluorophenyl)-3-(4-hexylidenepiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 67568292

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N-phenylpiperazine-1-carboxamide?
The IUPAC name of 4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N-phenylpiperazine-1-carboxamide (CID 15481717) is 4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N-phenylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N-phenylpiperazine-1-carboxamide?
The canonical SMILES for 4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N-phenylpiperazine-1-carboxamide is C[C@@H](N1CCN(C(=O)Nc2ccccc2)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N-phenylpiperazine-1-carboxamide?
The InChIKey is KXBLSLYQDZYKLG-UZUQRXQVSA-N. The full InChI is InChI=1S/C23H26F2N6O2/c1-17(29-9-11-30(12-10-29)22(32)28-19-5-3-2-4-6-19)23(33,14-31-16-26-15-27-31)20-8-7-18(24)13-21(20)25/h2-8,13,15-17,33H,9-12,14H2,1H3,(H,28,32)/t17-,23-/m1/s1.
What are the key properties of 4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N-phenylpiperazine-1-carboxamide?
4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N-phenylpiperazine-1-carboxamide has a molecular weight of 456.50 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 15481717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).