1-benzyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[methyl(oxan-4-yl)amino]cyclopentane-1-carboxamide

C28H32F6N2O2 — CID 10053078

IUPAC1-benzyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[methyl(oxan-4-yl)amino]cyclopentane-1-carboxamide
SMILESCN(C1CCOCC1)C1CCC(Cc2ccccc2)(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C28H32F6N2O2/c1-36(23-8-11-38-12-9-23)24-7-10-26(17-24,16-19-5-3-2-4-6-19)25(37)35-18-20-13-21(27(29,30)31)15-22(14-20)28(32,33)34/h2-6,13-15,23-24H,7-12,16-18H2,1H3,(H,35,37)
InChIKeyNRDBCDHWQVQDHE-UHFFFAOYSA-N
MW542.56 g/mol
LogP6.23
Rot. Bonds7

About 1-benzyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[methyl(oxan-4-yl)amino]cyclopentane-1-carboxamide

1-benzyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[methyl(oxan-4-yl)amino]cyclopentane-1-carboxamide (PubChem CID 10053078) has the molecular formula C28H32F6N2O2 and a molecular weight of 542.56 g/mol. Its IUPAC name is 1-benzyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[methyl(oxan-4-yl)amino]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[methyl(oxan-4-yl)amino]cyclopentane-1-carboxamide
PubChem CID10053078
Molecular FormulaC28H32F6N2O2
Molecular Weight542.56 g/mol
Exact Mass542.24
IUPAC Name1-benzyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[methyl(oxan-4-yl)amino]cyclopentane-1-carboxamide
SMILESCN(C1CCOCC1)C1CCC(Cc2ccccc2)(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C28H32F6N2O2/c1-36(23-8-11-38-12-9-23)24-7-10-26(17-24,16-19-5-3-2-4-6-19)25(37)35-18-20-13-21(27(29,30)31)15-22(14-20)28(32,33)34/h2-6,13-15,23-24H,7-12,16-18H2,1H3,(H,35,37)
InChIKeyNRDBCDHWQVQDHE-UHFFFAOYSA-N
XLogP6.23
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.56
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-ethyl-3-(oxan-4-ylamino)cyclopentane-1-carboxamide
CID 58654164
trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[methyl-(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide
CID 58654144
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[methyl-(3-methyloxan-4-yl)amino]-1-methylsulfonylcyclopentane-1-carboxamide
CID 58654229
trans-(1S,3R)-3-[(3-benzyloxan-4-yl)amino]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide
CID 59734987
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(4-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide
CID 10028696
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methyl-1-(oxan-4-ylmethyl)piperidine-4-carboxamide
CID 24956565
benzyl 4-[1-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-(oxan-4-ylamino)cyclopentyl]-4-hydroxypiperidine-1-carboxylate
CID 10462128
4-(aminomethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-4-carboxamide;hydrochloride
CID 120918176
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(oxan-4-ylmethyl)piperidine-4-carboxamide
CID 89278223
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-1-(oxan-4-ylmethyl)pyrrolidine-3-carboxamide
CID 24954412
3-benzyl-1-methyl-1-(oxan-4-yl)urea
CID 103717227
N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-1-methylsulfonyl-3-(oxan-4-ylamino)cyclopentane-1-carboxamide
CID 70995797

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[methyl(oxan-4-yl)amino]cyclopentane-1-carboxamide?
The IUPAC name of 1-benzyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[methyl(oxan-4-yl)amino]cyclopentane-1-carboxamide (CID 10053078) is 1-benzyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[methyl(oxan-4-yl)amino]cyclopentane-1-carboxamide.
What is the SMILES notation for 1-benzyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[methyl(oxan-4-yl)amino]cyclopentane-1-carboxamide?
The canonical SMILES for 1-benzyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[methyl(oxan-4-yl)amino]cyclopentane-1-carboxamide is CN(C1CCOCC1)C1CCC(Cc2ccccc2)(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1.
What is the InChIKey of 1-benzyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[methyl(oxan-4-yl)amino]cyclopentane-1-carboxamide?
The InChIKey is NRDBCDHWQVQDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F6N2O2/c1-36(23-8-11-38-12-9-23)24-7-10-26(17-24,16-19-5-3-2-4-6-19)25(37)35-18-20-13-21(27(29,30)31)15-22(14-20)28(32,33)34/h2-6,13-15,23-24H,7-12,16-18H2,1H3,(H,35,37).
What are the key properties of 1-benzyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[methyl(oxan-4-yl)amino]cyclopentane-1-carboxamide?
1-benzyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[methyl(oxan-4-yl)amino]cyclopentane-1-carboxamide has a molecular weight of 542.56 g/mol, XLogP of 6.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[methyl(oxan-4-yl)amino]cyclopentane-1-carboxamide is sourced from PubChem (CID 10053078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).