N-(4-azido-1-phenylcyclohexyl)-2-[3,5-bis(trifluoromethyl)phenyl]propanamide

C23H22F6N4O — CID 91405620

IUPACN-(4-azido-1-phenylcyclohexyl)-2-[3,5-bis(trifluoromethyl)phenyl]propanamide
SMILESCC(C(=O)NC1(c2ccccc2)CCC(N=[N+]=[N-])CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H22F6N4O/c1-14(15-11-17(22(24,25)26)13-18(12-15)23(27,28)29)20(34)31-21(16-5-3-2-4-6-16)9-7-19(8-10-21)32-33-30/h2-6,11-14,19H,7-10H2,1H3,(H,31,34)
InChIKeyNHGMTDWGMQVDLX-UHFFFAOYSA-N
MW484.44 g/mol
LogP7.09
Rot. Bonds5

About N-(4-azido-1-phenylcyclohexyl)-2-[3,5-bis(trifluoromethyl)phenyl]propanamide

N-(4-azido-1-phenylcyclohexyl)-2-[3,5-bis(trifluoromethyl)phenyl]propanamide (PubChem CID 91405620) has the molecular formula C23H22F6N4O and a molecular weight of 484.44 g/mol. Its IUPAC name is N-(4-azido-1-phenylcyclohexyl)-2-[3,5-bis(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound NameN-(4-azido-1-phenylcyclohexyl)-2-[3,5-bis(trifluoromethyl)phenyl]propanamide
PubChem CID91405620
Molecular FormulaC23H22F6N4O
Molecular Weight484.44 g/mol
Exact Mass484.17
IUPAC NameN-(4-azido-1-phenylcyclohexyl)-2-[3,5-bis(trifluoromethyl)phenyl]propanamide
SMILESCC(C(=O)NC1(c2ccccc2)CCC(N=[N+]=[N-])CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H22F6N4O/c1-14(15-11-17(22(24,25)26)13-18(12-15)23(27,28)29)20(34)31-21(16-5-3-2-4-6-16)9-7-19(8-10-21)32-33-30/h2-6,11-14,19H,7-10H2,1H3,(H,31,34)
InChIKeyNHGMTDWGMQVDLX-UHFFFAOYSA-N
XLogP7.09
TPSA77.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.44
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-azido-1-phenylcyclohexyl)-2-[3,5-bis(trifluoromethyl)phenyl]propanamide?
The IUPAC name of N-(4-azido-1-phenylcyclohexyl)-2-[3,5-bis(trifluoromethyl)phenyl]propanamide (CID 91405620) is N-(4-azido-1-phenylcyclohexyl)-2-[3,5-bis(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for N-(4-azido-1-phenylcyclohexyl)-2-[3,5-bis(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for N-(4-azido-1-phenylcyclohexyl)-2-[3,5-bis(trifluoromethyl)phenyl]propanamide is CC(C(=O)NC1(c2ccccc2)CCC(N=[N+]=[N-])CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-(4-azido-1-phenylcyclohexyl)-2-[3,5-bis(trifluoromethyl)phenyl]propanamide?
The InChIKey is NHGMTDWGMQVDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F6N4O/c1-14(15-11-17(22(24,25)26)13-18(12-15)23(27,28)29)20(34)31-21(16-5-3-2-4-6-16)9-7-19(8-10-21)32-33-30/h2-6,11-14,19H,7-10H2,1H3,(H,31,34).
What are the key properties of N-(4-azido-1-phenylcyclohexyl)-2-[3,5-bis(trifluoromethyl)phenyl]propanamide?
N-(4-azido-1-phenylcyclohexyl)-2-[3,5-bis(trifluoromethyl)phenyl]propanamide has a molecular weight of 484.44 g/mol, XLogP of 7.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-azido-1-phenylcyclohexyl)-2-[3,5-bis(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 91405620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).