N-[3-(4-tert-butylphenyl)-1-(3-chlorophenyl)-1-hydroxypropan-2-yl]-5-chloronaphthalene-1-carboxamide

C30H29Cl2NO2 — CID 22262327

IUPACN-[3-(4-tert-butylphenyl)-1-(3-chlorophenyl)-1-hydroxypropan-2-yl]-5-chloronaphthalene-1-carboxamide
SMILESCC(C)(C)c1ccc(CC(NC(=O)c2cccc3c(Cl)cccc23)C(O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C30H29Cl2NO2/c1-30(2,3)21-15-13-19(14-16-21)17-27(28(34)20-7-4-8-22(31)18-20)33-29(35)25-11-5-10-24-23(25)9-6-12-26(24)32/h4-16,18,27-28,34H,17H2,1-3H3,(H,33,35)
InChIKeyZQTWLAFVLXDPPX-UHFFFAOYSA-N
MW506.47 g/mol
LogP7.52
Rot. Bonds6

About N-[3-(4-tert-butylphenyl)-1-(3-chlorophenyl)-1-hydroxypropan-2-yl]-5-chloronaphthalene-1-carboxamide

N-[3-(4-tert-butylphenyl)-1-(3-chlorophenyl)-1-hydroxypropan-2-yl]-5-chloronaphthalene-1-carboxamide (PubChem CID 22262327) has the molecular formula C30H29Cl2NO2 and a molecular weight of 506.47 g/mol. Its IUPAC name is N-[3-(4-tert-butylphenyl)-1-(3-chlorophenyl)-1-hydroxypropan-2-yl]-5-chloronaphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[3-(4-tert-butylphenyl)-1-(3-chlorophenyl)-1-hydroxypropan-2-yl]-5-chloronaphthalene-1-carboxamide
PubChem CID22262327
Molecular FormulaC30H29Cl2NO2
Molecular Weight506.47 g/mol
Exact Mass505.16
IUPAC NameN-[3-(4-tert-butylphenyl)-1-(3-chlorophenyl)-1-hydroxypropan-2-yl]-5-chloronaphthalene-1-carboxamide
SMILESCC(C)(C)c1ccc(CC(NC(=O)c2cccc3c(Cl)cccc23)C(O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C30H29Cl2NO2/c1-30(2,3)21-15-13-19(14-16-21)17-27(28(34)20-7-4-8-22(31)18-20)33-29(35)25-11-5-10-24-23(25)9-6-12-26(24)32/h4-16,18,27-28,34H,17H2,1-3H3,(H,33,35)
InChIKeyZQTWLAFVLXDPPX-UHFFFAOYSA-N
XLogP7.52
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.47
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-chloro-N-[1-(3-chlorophenyl)-3-[3-(2,2-dimethylpropoxy)phenyl]-1-hydroxypropan-2-yl]naphthalene-1-carboxamide
CID 22261719
tert-butyl N-[1-(3-chlorophenyl)-3-[4-(2,2-difluoro-3-methylbutyl)phenyl]-1-hydroxypropan-2-yl]carbamate
CID 22261756
4-fluoro-N-[1-hydroxy-1-naphthalen-1-yl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]naphthalene-1-carboxamide
CID 22261498
[(1R,2R)-1-(3-chlorophenyl)-2-(4-chlorophenyl)-1-hydroxypropan-2-yl]carbamic acid
CID 90341642
2-chloro-N-[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]benzamide
CID 9164728
N-[1-(3-chlorophenyl)ethyl]quinoline-5-carboxamide
CID 24605147
4-fluoro-N-[1-(4-fluorophenyl)-1-hydroxy-3-(3-hydroxyphenyl)propan-2-yl]naphthalene-1-carboxamide
CID 22261489
4-N,6-N-bis[(1R)-1-(4-tert-butylphenyl)-2-hydroxyethyl]dibenzofuran-4,6-dicarboxamide
CID 25139557
5-chloro-N-[4-chloro-2-[(S)-hydroxy(phenyl)methyl]phenyl]naphthalene-1-carboxamide
CID 95733474
2-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]-3,3-dimethylbutanamide
CID 113353557
ethyl 2-[(3-tert-butylphenyl)methyl]-3-(3-chlorophenyl)-3-hydroxypropanoate
CID 86593310
N-[(1R)-1-(3-chlorophenyl)ethyl]-2-ethylsulfonylbenzamide
CID 28544473

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-tert-butylphenyl)-1-(3-chlorophenyl)-1-hydroxypropan-2-yl]-5-chloronaphthalene-1-carboxamide?
The IUPAC name of N-[3-(4-tert-butylphenyl)-1-(3-chlorophenyl)-1-hydroxypropan-2-yl]-5-chloronaphthalene-1-carboxamide (CID 22262327) is N-[3-(4-tert-butylphenyl)-1-(3-chlorophenyl)-1-hydroxypropan-2-yl]-5-chloronaphthalene-1-carboxamide.
What is the SMILES notation for N-[3-(4-tert-butylphenyl)-1-(3-chlorophenyl)-1-hydroxypropan-2-yl]-5-chloronaphthalene-1-carboxamide?
The canonical SMILES for N-[3-(4-tert-butylphenyl)-1-(3-chlorophenyl)-1-hydroxypropan-2-yl]-5-chloronaphthalene-1-carboxamide is CC(C)(C)c1ccc(CC(NC(=O)c2cccc3c(Cl)cccc23)C(O)c2cccc(Cl)c2)cc1.
What is the InChIKey of N-[3-(4-tert-butylphenyl)-1-(3-chlorophenyl)-1-hydroxypropan-2-yl]-5-chloronaphthalene-1-carboxamide?
The InChIKey is ZQTWLAFVLXDPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29Cl2NO2/c1-30(2,3)21-15-13-19(14-16-21)17-27(28(34)20-7-4-8-22(31)18-20)33-29(35)25-11-5-10-24-23(25)9-6-12-26(24)32/h4-16,18,27-28,34H,17H2,1-3H3,(H,33,35).
What are the key properties of N-[3-(4-tert-butylphenyl)-1-(3-chlorophenyl)-1-hydroxypropan-2-yl]-5-chloronaphthalene-1-carboxamide?
N-[3-(4-tert-butylphenyl)-1-(3-chlorophenyl)-1-hydroxypropan-2-yl]-5-chloronaphthalene-1-carboxamide has a molecular weight of 506.47 g/mol, XLogP of 7.52, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-tert-butylphenyl)-1-(3-chlorophenyl)-1-hydroxypropan-2-yl]-5-chloronaphthalene-1-carboxamide is sourced from PubChem (CID 22262327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).