N-[2-[cyclohexyl(2-methylpropyl)amino]-4-fluoro-5-[5-fluoro-2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-(4-methylphenyl)acetamide

C32H36F2N6O — CID 157309664

IUPACN-[2-[cyclohexyl(2-methylpropyl)amino]-4-fluoro-5-[5-fluoro-2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-(4-methylphenyl)acetamide
SMILESCc1ccc(CC(=O)Nc2cc(-c3cc(F)ccc3-c3nn[nH]n3)c(F)cc2N(CC(C)C)C2CCCCC2)cc1
InChIInChI=1S/C32H36F2N6O/c1-20(2)19-40(24-7-5-4-6-8-24)30-18-28(34)27(26-16-23(33)13-14-25(26)32-36-38-39-37-32)17-29(30)35-31(41)15-22-11-9-21(3)10-12-22/h9-14,16-18,20,24H,4-8,15,19H2,1-3H3,(H,35,41)(H,36,37,38,39)
InChIKeyCMFLJBHGROIVRM-UHFFFAOYSA-N
MW558.68 g/mol
LogP7.10
Rot. Bonds9

About N-[2-[cyclohexyl(2-methylpropyl)amino]-4-fluoro-5-[5-fluoro-2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-(4-methylphenyl)acetamide

N-[2-[cyclohexyl(2-methylpropyl)amino]-4-fluoro-5-[5-fluoro-2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-(4-methylphenyl)acetamide (PubChem CID 157309664) has the molecular formula C32H36F2N6O and a molecular weight of 558.68 g/mol. Its IUPAC name is N-[2-[cyclohexyl(2-methylpropyl)amino]-4-fluoro-5-[5-fluoro-2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-(4-methylphenyl)acetamide.

Molecular Properties

Compound NameN-[2-[cyclohexyl(2-methylpropyl)amino]-4-fluoro-5-[5-fluoro-2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-(4-methylphenyl)acetamide
PubChem CID157309664
Molecular FormulaC32H36F2N6O
Molecular Weight558.68 g/mol
Exact Mass558.29
IUPAC NameN-[2-[cyclohexyl(2-methylpropyl)amino]-4-fluoro-5-[5-fluoro-2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-(4-methylphenyl)acetamide
SMILESCc1ccc(CC(=O)Nc2cc(-c3cc(F)ccc3-c3nn[nH]n3)c(F)cc2N(CC(C)C)C2CCCCC2)cc1
InChIInChI=1S/C32H36F2N6O/c1-20(2)19-40(24-7-5-4-6-8-24)30-18-28(34)27(26-16-23(33)13-14-25(26)32-36-38-39-37-32)17-29(30)35-31(41)15-22-11-9-21(3)10-12-22/h9-14,16-18,20,24H,4-8,15,19H2,1-3H3,(H,35,41)(H,36,37,38,39)
InChIKeyCMFLJBHGROIVRM-UHFFFAOYSA-N
XLogP7.10
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.68
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[cyclohexyl(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-[2-(trifluoromethyl)phenyl]acetamide
CID 121349460
N-[2-[cyclopentyl(methyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-(4-methylphenyl)acetamide
CID 158702308
N-[2-[cyclohexyl(methyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]-2-(2-fluorophenyl)acetamide
CID 158274303
1-[2-[cyclohexyl(methyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea
CID 121469244
2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid
CID 157361275
3-[4-[cyclohexyl(3-methylbutyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]pentanoic acid
CID 122587341
N-[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-2-(4-methylphenyl)acetamide
CID 146310815
1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-cyclohexylurea
CID 121469145
1-[2-[cyclopentyl(propyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea
CID 121469018
1-[2-[cyclohexyl(methyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(3-methylphenyl)urea
CID 130221778
2-(4-chloro-2-fluorophenyl)-N-[2-(2,6-dimethylheptan-4-yl)-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]acetamide
CID 149058155
4-fluoro-2-[3-[[2-(4-methylphenyl)acetyl]amino]-4-[2-methylpropyl(prop-2-ynyl)amino]phenyl]benzoic acid
CID 161057927

Frequently Asked Questions

What is the IUPAC name of N-[2-[cyclohexyl(2-methylpropyl)amino]-4-fluoro-5-[5-fluoro-2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-(4-methylphenyl)acetamide?
The IUPAC name of N-[2-[cyclohexyl(2-methylpropyl)amino]-4-fluoro-5-[5-fluoro-2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-(4-methylphenyl)acetamide (CID 157309664) is N-[2-[cyclohexyl(2-methylpropyl)amino]-4-fluoro-5-[5-fluoro-2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-(4-methylphenyl)acetamide.
What is the SMILES notation for N-[2-[cyclohexyl(2-methylpropyl)amino]-4-fluoro-5-[5-fluoro-2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-(4-methylphenyl)acetamide?
The canonical SMILES for N-[2-[cyclohexyl(2-methylpropyl)amino]-4-fluoro-5-[5-fluoro-2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-(4-methylphenyl)acetamide is Cc1ccc(CC(=O)Nc2cc(-c3cc(F)ccc3-c3nn[nH]n3)c(F)cc2N(CC(C)C)C2CCCCC2)cc1.
What is the InChIKey of N-[2-[cyclohexyl(2-methylpropyl)amino]-4-fluoro-5-[5-fluoro-2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-(4-methylphenyl)acetamide?
The InChIKey is CMFLJBHGROIVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F2N6O/c1-20(2)19-40(24-7-5-4-6-8-24)30-18-28(34)27(26-16-23(33)13-14-25(26)32-36-38-39-37-32)17-29(30)35-31(41)15-22-11-9-21(3)10-12-22/h9-14,16-18,20,24H,4-8,15,19H2,1-3H3,(H,35,41)(H,36,37,38,39).
What are the key properties of N-[2-[cyclohexyl(2-methylpropyl)amino]-4-fluoro-5-[5-fluoro-2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-(4-methylphenyl)acetamide?
N-[2-[cyclohexyl(2-methylpropyl)amino]-4-fluoro-5-[5-fluoro-2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-(4-methylphenyl)acetamide has a molecular weight of 558.68 g/mol, XLogP of 7.10, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[cyclohexyl(2-methylpropyl)amino]-4-fluoro-5-[5-fluoro-2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-(4-methylphenyl)acetamide is sourced from PubChem (CID 157309664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).