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

C22H32F2N2O2 — CID 153448524

IUPAC[1-[3-amino-4-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]phenyl]cyclopentyl] formate
SMILESCC(C)CN(c1ccc(C2(OC=O)CCCC2)cc1N)C1CCC(F)(F)CC1
InChIInChI=1S/C22H32F2N2O2/c1-16(2)14-26(18-7-11-22(23,24)12-8-18)20-6-5-17(13-19(20)25)21(28-15-27)9-3-4-10-21/h5-6,13,15-16,18H,3-4,7-12,14,25H2,1-2H3
InChIKeyFTMWOTCMNDIYBI-UHFFFAOYSA-N
MW394.51 g/mol
LogP5.25
Rot. Bonds7

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

[1-[3-amino-4-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]phenyl]cyclopentyl] formate (PubChem CID 153448524) has the molecular formula C22H32F2N2O2 and a molecular weight of 394.51 g/mol. Its IUPAC name is [1-[3-amino-4-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]phenyl]cyclopentyl] formate.

Molecular Properties

Compound Name[1-[3-amino-4-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]phenyl]cyclopentyl] formate
PubChem CID153448524
Molecular FormulaC22H32F2N2O2
Molecular Weight394.51 g/mol
Exact Mass394.24
IUPAC Name[1-[3-amino-4-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]phenyl]cyclopentyl] formate
SMILESCC(C)CN(c1ccc(C2(OC=O)CCCC2)cc1N)C1CCC(F)(F)CC1
InChIInChI=1S/C22H32F2N2O2/c1-16(2)14-26(18-7-11-22(23,24)12-8-18)20-6-5-17(13-19(20)25)21(28-15-27)9-3-4-10-21/h5-6,13,15-16,18H,3-4,7-12,14,25H2,1-2H3
InChIKeyFTMWOTCMNDIYBI-UHFFFAOYSA-N
XLogP5.25
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.51
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[3-amino-4-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]phenyl]cyclopentyl] formate?
The IUPAC name of [1-[3-amino-4-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]phenyl]cyclopentyl] formate (CID 153448524) is [1-[3-amino-4-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]phenyl]cyclopentyl] formate.
What is the SMILES notation for [1-[3-amino-4-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]phenyl]cyclopentyl] formate?
The canonical SMILES for [1-[3-amino-4-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]phenyl]cyclopentyl] formate is CC(C)CN(c1ccc(C2(OC=O)CCCC2)cc1N)C1CCC(F)(F)CC1.
What is the InChIKey of [1-[3-amino-4-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]phenyl]cyclopentyl] formate?
The InChIKey is FTMWOTCMNDIYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F2N2O2/c1-16(2)14-26(18-7-11-22(23,24)12-8-18)20-6-5-17(13-19(20)25)21(28-15-27)9-3-4-10-21/h5-6,13,15-16,18H,3-4,7-12,14,25H2,1-2H3.
What are the key properties of [1-[3-amino-4-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]phenyl]cyclopentyl] formate?
[1-[3-amino-4-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]phenyl]cyclopentyl] formate has a molecular weight of 394.51 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-amino-4-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]phenyl]cyclopentyl] formate is sourced from PubChem (CID 153448524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).