[1-[4-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]cyclopentyl] formate

C29H35F4N3O3 — CID 171447859

IUPAC[1-[4-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]cyclopentyl] formate
SMILESCC(C)CN(c1ccc(C2(OC=O)CCCC2)cc1NC(=O)Nc1ccc(F)cc1F)C1CCC(F)(F)CC1
InChIInChI=1S/C29H35F4N3O3/c1-19(2)17-36(22-9-13-29(32,33)14-10-22)26-8-5-20(28(39-18-37)11-3-4-12-28)15-25(26)35-27(38)34-24-7-6-21(30)16-23(24)31/h5-8,15-16,18-19,22H,3-4,9-14,17H2,1-2H3,(H2,34,35,38)
InChIKeyORPYVOGLKBFVKF-UHFFFAOYSA-N
MW549.61 g/mol
LogP7.59
Rot. Bonds9

About [1-[4-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]cyclopentyl] formate

[1-[4-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]cyclopentyl] formate (PubChem CID 171447859) has the molecular formula C29H35F4N3O3 and a molecular weight of 549.61 g/mol. Its IUPAC name is [1-[4-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]cyclopentyl] formate.

Molecular Properties

Compound Name[1-[4-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]cyclopentyl] formate
PubChem CID171447859
Molecular FormulaC29H35F4N3O3
Molecular Weight549.61 g/mol
Exact Mass549.26
IUPAC Name[1-[4-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]cyclopentyl] formate
SMILESCC(C)CN(c1ccc(C2(OC=O)CCCC2)cc1NC(=O)Nc1ccc(F)cc1F)C1CCC(F)(F)CC1
InChIInChI=1S/C29H35F4N3O3/c1-19(2)17-36(22-9-13-29(32,33)14-10-22)26-8-5-20(28(39-18-37)11-3-4-12-28)15-25(26)35-27(38)34-24-7-6-21(30)16-23(24)31/h5-8,15-16,18-19,22H,3-4,9-14,17H2,1-2H3,(H2,34,35,38)
InChIKeyORPYVOGLKBFVKF-UHFFFAOYSA-N
XLogP7.59
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.61
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze [1-[4-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]cyclopentyl] formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[4-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]cyclopentyl] formate?
The IUPAC name of [1-[4-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]cyclopentyl] formate (CID 171447859) is [1-[4-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]cyclopentyl] formate.
What is the SMILES notation for [1-[4-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]cyclopentyl] formate?
The canonical SMILES for [1-[4-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]cyclopentyl] formate is CC(C)CN(c1ccc(C2(OC=O)CCCC2)cc1NC(=O)Nc1ccc(F)cc1F)C1CCC(F)(F)CC1.
What is the InChIKey of [1-[4-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]cyclopentyl] formate?
The InChIKey is ORPYVOGLKBFVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F4N3O3/c1-19(2)17-36(22-9-13-29(32,33)14-10-22)26-8-5-20(28(39-18-37)11-3-4-12-28)15-25(26)35-27(38)34-24-7-6-21(30)16-23(24)31/h5-8,15-16,18-19,22H,3-4,9-14,17H2,1-2H3,(H2,34,35,38).
What are the key properties of [1-[4-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]cyclopentyl] formate?
[1-[4-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]cyclopentyl] formate has a molecular weight of 549.61 g/mol, XLogP of 7.59, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]cyclopentyl] formate is sourced from PubChem (CID 171447859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).