N-[2-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]tetrazol-5-yl]benzamide

C31H38F3N7O3 — CID 142653462

IUPACN-[2-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]tetrazol-5-yl]benzamide
SMILESCC(C)(C)C1CCC(N(Cn2nnc(NC(=O)c3ccccc3)n2)C(=O)Nc2ccc(OCC3CC3)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H38F3N7O3/c1-30(2,3)22-11-13-23(14-12-22)40(19-41-38-28(37-39-41)36-27(42)21-7-5-4-6-8-21)29(43)35-26-16-15-24(44-18-20-9-10-20)17-25(26)31(32,33)34/h4-8,15-17,20,22-23H,9-14,18-19H2,1-3H3,(H,35,43)(H,36,38,42)
InChIKeyNTRHVDCTXOSLDK-UHFFFAOYSA-N
MW613.69 g/mol
LogP6.83
Rot. Bonds9

About N-[2-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]tetrazol-5-yl]benzamide

N-[2-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]tetrazol-5-yl]benzamide (PubChem CID 142653462) has the molecular formula C31H38F3N7O3 and a molecular weight of 613.69 g/mol. Its IUPAC name is N-[2-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]tetrazol-5-yl]benzamide.

Molecular Properties

Compound NameN-[2-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]tetrazol-5-yl]benzamide
PubChem CID142653462
Molecular FormulaC31H38F3N7O3
Molecular Weight613.69 g/mol
Exact Mass613.30
IUPAC NameN-[2-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]tetrazol-5-yl]benzamide
SMILESCC(C)(C)C1CCC(N(Cn2nnc(NC(=O)c3ccccc3)n2)C(=O)Nc2ccc(OCC3CC3)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H38F3N7O3/c1-30(2,3)22-11-13-23(14-12-22)40(19-41-38-28(37-39-41)36-27(42)21-7-5-4-6-8-21)29(43)35-26-16-15-24(44-18-20-9-10-20)17-25(26)31(32,33)34/h4-8,15-17,20,22-23H,9-14,18-19H2,1-3H3,(H,35,43)(H,36,38,42)
InChIKeyNTRHVDCTXOSLDK-UHFFFAOYSA-N
XLogP6.83
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.69
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[N'-[4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzoyl]carbamimidoyl]iminoazanium
CID 142027683
4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-[N'-(methyldiazenyl)carbamimidoyl]benzamide
CID 173338103
4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;methane
CID 157065269
4-[[(4-tert-butylcyclohexyl)-[4-(trifluoromethoxy)benzoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 22502204
N-[4-[[4-benzamido-2-(trifluoromethyl)phenyl]carbamoylamino]-3-(trifluoromethyl)phenyl]benzamide
CID 47093559
(E)-3-[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 175665845
4-[[[4-bromo-3-(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549911
4-[[4-(3-methoxycarbonylphenyl)-3-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylic acid
CID 175154639
N-[4-[[2-(benzylcarbamoylamino)-2-oxoethyl]amino]-3-(trifluoromethyl)phenyl]benzamide
CID 60587785
N-(3-anilinopropyl)-4-(cyclopropylmethoxy)benzamide
CID 56541657
1-cyclopropyl-3-[4-ethoxy-2-(trifluoromethyl)phenyl]urea
CID 47420595
4-[4-[[4-(3-fluoro-3-methylbutyl)cycloheptyl]methoxy]phenyl]-N-(4-hydroxybutyl)benzamide
CID 123524583

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]tetrazol-5-yl]benzamide?
The IUPAC name of N-[2-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]tetrazol-5-yl]benzamide (CID 142653462) is N-[2-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]tetrazol-5-yl]benzamide.
What is the SMILES notation for N-[2-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]tetrazol-5-yl]benzamide?
The canonical SMILES for N-[2-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]tetrazol-5-yl]benzamide is CC(C)(C)C1CCC(N(Cn2nnc(NC(=O)c3ccccc3)n2)C(=O)Nc2ccc(OCC3CC3)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[2-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]tetrazol-5-yl]benzamide?
The InChIKey is NTRHVDCTXOSLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F3N7O3/c1-30(2,3)22-11-13-23(14-12-22)40(19-41-38-28(37-39-41)36-27(42)21-7-5-4-6-8-21)29(43)35-26-16-15-24(44-18-20-9-10-20)17-25(26)31(32,33)34/h4-8,15-17,20,22-23H,9-14,18-19H2,1-3H3,(H,35,43)(H,36,38,42).
What are the key properties of N-[2-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]tetrazol-5-yl]benzamide?
N-[2-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]tetrazol-5-yl]benzamide has a molecular weight of 613.69 g/mol, XLogP of 6.83, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]tetrazol-5-yl]benzamide is sourced from PubChem (CID 142653462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).