[(2S)-1-[4-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate

C24H31F3N4O3 — CID 175150510

IUPAC[(2S)-1-[4-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate
SMILESCC(C)C[C@@](C)(COc1ccc(-c2ccnc(NC3CCCC3)n2)cc1C(F)(F)F)OC(N)=O
InChIInChI=1S/C24H31F3N4O3/c1-15(2)13-23(3,34-21(28)32)14-33-20-9-8-16(12-18(20)24(25,26)27)19-10-11-29-22(31-19)30-17-6-4-5-7-17/h8-12,15,17H,4-7,13-14H2,1-3H3,(H2,28,32)(H,29,30,31)/t23-/m0/s1
InChIKeyRIWPHEKTMOYLSI-QHCPKHFHSA-N
MW480.53 g/mol
LogP5.80
Rot. Bonds9

About [(2S)-1-[4-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate

[(2S)-1-[4-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate (PubChem CID 175150510) has the molecular formula C24H31F3N4O3 and a molecular weight of 480.53 g/mol. Its IUPAC name is [(2S)-1-[4-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate.

Molecular Properties

Compound Name[(2S)-1-[4-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate
PubChem CID175150510
Molecular FormulaC24H31F3N4O3
Molecular Weight480.53 g/mol
Exact Mass480.23
IUPAC Name[(2S)-1-[4-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate
SMILESCC(C)C[C@@](C)(COc1ccc(-c2ccnc(NC3CCCC3)n2)cc1C(F)(F)F)OC(N)=O
InChIInChI=1S/C24H31F3N4O3/c1-15(2)13-23(3,34-21(28)32)14-33-20-9-8-16(12-18(20)24(25,26)27)19-10-11-29-22(31-19)30-17-6-4-5-7-17/h8-12,15,17H,4-7,13-14H2,1-3H3,(H2,28,32)(H,29,30,31)/t23-/m0/s1
InChIKeyRIWPHEKTMOYLSI-QHCPKHFHSA-N
XLogP5.80
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.53
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate?
The IUPAC name of [(2S)-1-[4-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate (CID 175150510) is [(2S)-1-[4-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate.
What is the SMILES notation for [(2S)-1-[4-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate?
The canonical SMILES for [(2S)-1-[4-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate is CC(C)C[C@@](C)(COc1ccc(-c2ccnc(NC3CCCC3)n2)cc1C(F)(F)F)OC(N)=O.
What is the InChIKey of [(2S)-1-[4-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate?
The InChIKey is RIWPHEKTMOYLSI-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H31F3N4O3/c1-15(2)13-23(3,34-21(28)32)14-33-20-9-8-16(12-18(20)24(25,26)27)19-10-11-29-22(31-19)30-17-6-4-5-7-17/h8-12,15,17H,4-7,13-14H2,1-3H3,(H2,28,32)(H,29,30,31)/t23-/m0/s1.
What are the key properties of [(2S)-1-[4-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate?
[(2S)-1-[4-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate has a molecular weight of 480.53 g/mol, XLogP of 5.80, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate is sourced from PubChem (CID 175150510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).