N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propanamide

C25H31F2N5O2 — CID 21086603

IUPACN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propanamide
SMILESCCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)C(C)(C)n2cncn2)c1
InChIInChI=1S/C25H31F2N5O2/c1-4-17-6-5-7-18(8-17)13-28-14-23(33)22(11-19-9-20(26)12-21(27)10-19)31-24(34)25(2,3)32-16-29-15-30-32/h5-10,12,15-16,22-23,28,33H,4,11,13-14H2,1-3H3,(H,31,34)/t22-,23+/m0/s1
InChIKeyXNFCVLMJRZYRMF-XZOQPEGZSA-N
MW471.55 g/mol
LogP2.73
Rot. Bonds11

About N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propanamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propanamide (PubChem CID 21086603) has the molecular formula C25H31F2N5O2 and a molecular weight of 471.55 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propanamide
PubChem CID21086603
Molecular FormulaC25H31F2N5O2
Molecular Weight471.55 g/mol
Exact Mass471.24
IUPAC NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propanamide
SMILESCCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)C(C)(C)n2cncn2)c1
InChIInChI=1S/C25H31F2N5O2/c1-4-17-6-5-7-18(8-17)13-28-14-23(33)22(11-19-9-20(26)12-21(27)10-19)31-24(34)25(2,3)32-16-29-15-30-32/h5-10,12,15-16,22-23,28,33H,4,11,13-14H2,1-3H3,(H,31,34)/t22-,23+/m0/s1
InChIKeyXNFCVLMJRZYRMF-XZOQPEGZSA-N
XLogP2.73
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propanamide (CID 21086603) is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propanamide is CCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)C(C)(C)n2cncn2)c1.
What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is XNFCVLMJRZYRMF-XZOQPEGZSA-N. The full InChI is InChI=1S/C25H31F2N5O2/c1-4-17-6-5-7-18(8-17)13-28-14-23(33)22(11-19-9-20(26)12-21(27)10-19)31-24(34)25(2,3)32-16-29-15-30-32/h5-10,12,15-16,22-23,28,33H,4,11,13-14H2,1-3H3,(H,31,34)/t22-,23+/m0/s1.
What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propanamide?
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 471.55 g/mol, XLogP of 2.73, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 21086603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).