N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-phenyl-2-(tetrazol-1-yl)propanamide

C29H32F2N6O2 — CID 21086250

IUPACN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-phenyl-2-(tetrazol-1-yl)propanamide
SMILESCCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)C(Cc2ccccc2)n2cnnn2)c1
InChIInChI=1S/C29H32F2N6O2/c1-2-20-9-6-10-22(11-20)17-32-18-28(38)26(14-23-12-24(30)16-25(31)13-23)34-29(39)27(37-19-33-35-36-37)15-21-7-4-3-5-8-21/h3-13,16,19,26-28,32,38H,2,14-15,17-18H2,1H3,(H,34,39)
InChIKeyZGPKFYNHFAKZQD-UHFFFAOYSA-N
MW534.61 g/mol
LogP3.18
Rot. Bonds13

About N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-phenyl-2-(tetrazol-1-yl)propanamide

N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-phenyl-2-(tetrazol-1-yl)propanamide (PubChem CID 21086250) has the molecular formula C29H32F2N6O2 and a molecular weight of 534.61 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-phenyl-2-(tetrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-phenyl-2-(tetrazol-1-yl)propanamide
PubChem CID21086250
Molecular FormulaC29H32F2N6O2
Molecular Weight534.61 g/mol
Exact Mass534.26
IUPAC NameN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-phenyl-2-(tetrazol-1-yl)propanamide
SMILESCCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)C(Cc2ccccc2)n2cnnn2)c1
InChIInChI=1S/C29H32F2N6O2/c1-2-20-9-6-10-22(11-20)17-32-18-28(38)26(14-23-12-24(30)16-25(31)13-23)34-29(39)27(37-19-33-35-36-37)15-21-7-4-3-5-8-21/h3-13,16,19,26-28,32,38H,2,14-15,17-18H2,1H3,(H,34,39)
InChIKeyZGPKFYNHFAKZQD-UHFFFAOYSA-N
XLogP3.18
TPSA104.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.61
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-phenyl-2-(tetrazol-1-yl)propanamide?
The IUPAC name of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-phenyl-2-(tetrazol-1-yl)propanamide (CID 21086250) is N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-phenyl-2-(tetrazol-1-yl)propanamide.
What is the SMILES notation for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-phenyl-2-(tetrazol-1-yl)propanamide?
The canonical SMILES for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-phenyl-2-(tetrazol-1-yl)propanamide is CCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)C(Cc2ccccc2)n2cnnn2)c1.
What is the InChIKey of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-phenyl-2-(tetrazol-1-yl)propanamide?
The InChIKey is ZGPKFYNHFAKZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N6O2/c1-2-20-9-6-10-22(11-20)17-32-18-28(38)26(14-23-12-24(30)16-25(31)13-23)34-29(39)27(37-19-33-35-36-37)15-21-7-4-3-5-8-21/h3-13,16,19,26-28,32,38H,2,14-15,17-18H2,1H3,(H,34,39).
What are the key properties of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-phenyl-2-(tetrazol-1-yl)propanamide?
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-phenyl-2-(tetrazol-1-yl)propanamide has a molecular weight of 534.61 g/mol, XLogP of 3.18, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-phenyl-2-(tetrazol-1-yl)propanamide is sourced from PubChem (CID 21086250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).