tert-butyl N-[4-[3-(oxan-4-ylamino)cyclopentyl]-3-(trifluoromethyl)phenyl]carbamate

C22H31F3N2O3 — CID 59487132

IUPACtert-butyl N-[4-[3-(oxan-4-ylamino)cyclopentyl]-3-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C2CCC(NC3CCOCC3)C2)c(C(F)(F)F)c1
InChIInChI=1S/C22H31F3N2O3/c1-21(2,3)30-20(28)27-17-6-7-18(19(13-17)22(23,24)25)14-4-5-16(12-14)26-15-8-10-29-11-9-15/h6-7,13-16,26H,4-5,8-12H2,1-3H3,(H,27,28)
InChIKeyATIBBPQPYXZYQH-UHFFFAOYSA-N
MW428.50 g/mol
LogP5.46
Rot. Bonds4

About tert-butyl N-[4-[3-(oxan-4-ylamino)cyclopentyl]-3-(trifluoromethyl)phenyl]carbamate

tert-butyl N-[4-[3-(oxan-4-ylamino)cyclopentyl]-3-(trifluoromethyl)phenyl]carbamate (PubChem CID 59487132) has the molecular formula C22H31F3N2O3 and a molecular weight of 428.50 g/mol. Its IUPAC name is tert-butyl N-[4-[3-(oxan-4-ylamino)cyclopentyl]-3-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[3-(oxan-4-ylamino)cyclopentyl]-3-(trifluoromethyl)phenyl]carbamate
PubChem CID59487132
Molecular FormulaC22H31F3N2O3
Molecular Weight428.50 g/mol
Exact Mass428.23
IUPAC Nametert-butyl N-[4-[3-(oxan-4-ylamino)cyclopentyl]-3-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C2CCC(NC3CCOCC3)C2)c(C(F)(F)F)c1
InChIInChI=1S/C22H31F3N2O3/c1-21(2,3)30-20(28)27-17-6-7-18(19(13-17)22(23,24)25)14-4-5-16(12-14)26-15-8-10-29-11-9-15/h6-7,13-16,26H,4-5,8-12H2,1-3H3,(H,27,28)
InChIKeyATIBBPQPYXZYQH-UHFFFAOYSA-N
XLogP5.46
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.50
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[4-[3-(oxan-4-ylamino)cyclopentyl]-3-(trifluoromethyl)phenyl]carbamate with MolForge

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

Launch Full Analysis

Related Compounds

[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl N-(4-propan-2-ylphenyl)carbamate
CID 162668159
4,4,4-trifluorobutan-2-yl N-(4-pyrrolidin-3-ylphenyl)carbamate
CID 67239457
(RS)-(4-pyrrolidin-3-yl-phenyl)-carbamic acid 4,4-difluoro-cyclohexyl ester
CID 67239973
[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl] N-(4-propan-2-ylphenyl)carbamate
CID 162643352
tert-butyl N-[4-(piperidin-4-yl)phenyl]carbamate
CID 29948379
Tert-butyl n-[3-(piperidin-3-yl)phenyl]carbamate
CID 45358645
3-(3,4-Dimethylphenyl)-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea
CID 71796146
ethyl N-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]carbamate
CID 23504804
1-(2-methylpropoxycarbonylamino)propan-2-yl N-[3,4-bis(trifluoromethyl)phenyl]carbamate
CID 24758463
ethyl N-[1-(4-fluoroanilino)-2,3-dihydro-1H-inden-5-yl]carbamate
CID 25000823
tert-butyl N-[4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]-3-(trifluoromethyl)phenyl]carbamate
CID 59487145
N-[3-[4-amino-2-(trifluoromethyl)phenyl]cyclopentyl]-N-methyloxan-4-amine
CID 59487162

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-(oxan-4-ylamino)cyclopentyl]-3-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[3-(oxan-4-ylamino)cyclopentyl]-3-(trifluoromethyl)phenyl]carbamate (CID 59487132) is tert-butyl N-[4-[3-(oxan-4-ylamino)cyclopentyl]-3-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[3-(oxan-4-ylamino)cyclopentyl]-3-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[3-(oxan-4-ylamino)cyclopentyl]-3-(trifluoromethyl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C2CCC(NC3CCOCC3)C2)c(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[4-[3-(oxan-4-ylamino)cyclopentyl]-3-(trifluoromethyl)phenyl]carbamate?
The InChIKey is ATIBBPQPYXZYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3N2O3/c1-21(2,3)30-20(28)27-17-6-7-18(19(13-17)22(23,24)25)14-4-5-16(12-14)26-15-8-10-29-11-9-15/h6-7,13-16,26H,4-5,8-12H2,1-3H3,(H,27,28).
What are the key properties of tert-butyl N-[4-[3-(oxan-4-ylamino)cyclopentyl]-3-(trifluoromethyl)phenyl]carbamate?
tert-butyl N-[4-[3-(oxan-4-ylamino)cyclopentyl]-3-(trifluoromethyl)phenyl]carbamate has a molecular weight of 428.50 g/mol, XLogP of 5.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[3-(oxan-4-ylamino)cyclopentyl]-3-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 59487132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).