N-(4-tert-butylcyclohexyl)-4-fluoro-N-[[4-[(N-iminocarbamimidoyl)carbamoyl]phenyl]methyl]-3-(trifluoromethyl)benzamide

C27H31F4N5O2 — CID 171931958

IUPACN-(4-tert-butylcyclohexyl)-4-fluoro-N-[[4-[(N-iminocarbamimidoyl)carbamoyl]phenyl]methyl]-3-(trifluoromethyl)benzamide
SMILES[H]/N=C(\N=N\[H])NC(=O)c1ccc(CN(C(=O)c2ccc(F)c(C(F)(F)F)c2)C2CCC(C(C)(C)C)CC2)cc1
InChIInChI=1S/C27H31F4N5O2/c1-26(2,3)19-9-11-20(12-10-19)36(24(38)18-8-13-22(28)21(14-18)27(29,30)31)15-16-4-6-17(7-5-16)23(37)34-25(32)35-33/h4-8,13-14,19-20,33H,9-12,15H2,1-3H3,(H2,32,34,37)/b35-33+
InChIKeyBQGOUXAAMNIJKI-LAPDZXRHSA-N
MW533.57 g/mol
LogP6.79
Rot. Bonds5

About N-(4-tert-butylcyclohexyl)-4-fluoro-N-[[4-[(N-iminocarbamimidoyl)carbamoyl]phenyl]methyl]-3-(trifluoromethyl)benzamide

N-(4-tert-butylcyclohexyl)-4-fluoro-N-[[4-[(N-iminocarbamimidoyl)carbamoyl]phenyl]methyl]-3-(trifluoromethyl)benzamide (PubChem CID 171931958) has the molecular formula C27H31F4N5O2 and a molecular weight of 533.57 g/mol. Its IUPAC name is N-(4-tert-butylcyclohexyl)-4-fluoro-N-[[4-[(N-iminocarbamimidoyl)carbamoyl]phenyl]methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(4-tert-butylcyclohexyl)-4-fluoro-N-[[4-[(N-iminocarbamimidoyl)carbamoyl]phenyl]methyl]-3-(trifluoromethyl)benzamide
PubChem CID171931958
Molecular FormulaC27H31F4N5O2
Molecular Weight533.57 g/mol
Exact Mass533.24
IUPAC NameN-(4-tert-butylcyclohexyl)-4-fluoro-N-[[4-[(N-iminocarbamimidoyl)carbamoyl]phenyl]methyl]-3-(trifluoromethyl)benzamide
SMILES[H]/N=C(\N=N\[H])NC(=O)c1ccc(CN(C(=O)c2ccc(F)c(C(F)(F)F)c2)C2CCC(C(C)(C)C)CC2)cc1
InChIInChI=1S/C27H31F4N5O2/c1-26(2,3)19-9-11-20(12-10-19)36(24(38)18-8-13-22(28)21(14-18)27(29,30)31)15-16-4-6-17(7-5-16)23(37)34-25(32)35-33/h4-8,13-14,19-20,33H,9-12,15H2,1-3H3,(H2,32,34,37)/b35-33+
InChIKeyBQGOUXAAMNIJKI-LAPDZXRHSA-N
XLogP6.79
TPSA109.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.57
LogP ≤ 56.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylcyclohexyl)-4-fluoro-N-[[4-[(N-iminocarbamimidoyl)carbamoyl]phenyl]methyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(4-tert-butylcyclohexyl)-4-fluoro-N-[[4-[(N-iminocarbamimidoyl)carbamoyl]phenyl]methyl]-3-(trifluoromethyl)benzamide (CID 171931958) is N-(4-tert-butylcyclohexyl)-4-fluoro-N-[[4-[(N-iminocarbamimidoyl)carbamoyl]phenyl]methyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(4-tert-butylcyclohexyl)-4-fluoro-N-[[4-[(N-iminocarbamimidoyl)carbamoyl]phenyl]methyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(4-tert-butylcyclohexyl)-4-fluoro-N-[[4-[(N-iminocarbamimidoyl)carbamoyl]phenyl]methyl]-3-(trifluoromethyl)benzamide is [H]/N=C(\N=N\[H])NC(=O)c1ccc(CN(C(=O)c2ccc(F)c(C(F)(F)F)c2)C2CCC(C(C)(C)C)CC2)cc1.
What is the InChIKey of N-(4-tert-butylcyclohexyl)-4-fluoro-N-[[4-[(N-iminocarbamimidoyl)carbamoyl]phenyl]methyl]-3-(trifluoromethyl)benzamide?
The InChIKey is BQGOUXAAMNIJKI-LAPDZXRHSA-N. The full InChI is InChI=1S/C27H31F4N5O2/c1-26(2,3)19-9-11-20(12-10-19)36(24(38)18-8-13-22(28)21(14-18)27(29,30)31)15-16-4-6-17(7-5-16)23(37)34-25(32)35-33/h4-8,13-14,19-20,33H,9-12,15H2,1-3H3,(H2,32,34,37)/b35-33+.
What are the key properties of N-(4-tert-butylcyclohexyl)-4-fluoro-N-[[4-[(N-iminocarbamimidoyl)carbamoyl]phenyl]methyl]-3-(trifluoromethyl)benzamide?
N-(4-tert-butylcyclohexyl)-4-fluoro-N-[[4-[(N-iminocarbamimidoyl)carbamoyl]phenyl]methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 533.57 g/mol, XLogP of 6.79, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylcyclohexyl)-4-fluoro-N-[[4-[(N-iminocarbamimidoyl)carbamoyl]phenyl]methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 171931958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).