N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-1-methylsulfonyl-3-(oxan-4-ylamino)cyclopentane-1-carboxamide

C21H28F4N2O4S — CID 70995797

IUPACN-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-1-methylsulfonyl-3-(oxan-4-ylamino)cyclopentane-1-carboxamide
SMILESCS(=O)(=O)C1(C(=O)NCc2cc(CF)cc(C(F)(F)F)c2)CCC(NC2CCOCC2)C1
InChIInChI=1S/C21H28F4N2O4S/c1-32(29,30)20(5-2-18(11-20)27-17-3-6-31-7-4-17)19(28)26-13-15-8-14(12-22)9-16(10-15)21(23,24)25/h8-10,17-18,27H,2-7,11-13H2,1H3,(H,26,28)
InChIKeyRHUKFYYVYSOLKJ-UHFFFAOYSA-N
MW480.52 g/mol
LogP2.90
Rot. Bonds7

About N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-1-methylsulfonyl-3-(oxan-4-ylamino)cyclopentane-1-carboxamide

N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-1-methylsulfonyl-3-(oxan-4-ylamino)cyclopentane-1-carboxamide (PubChem CID 70995797) has the molecular formula C21H28F4N2O4S and a molecular weight of 480.52 g/mol. Its IUPAC name is N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-1-methylsulfonyl-3-(oxan-4-ylamino)cyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-1-methylsulfonyl-3-(oxan-4-ylamino)cyclopentane-1-carboxamide
PubChem CID70995797
Molecular FormulaC21H28F4N2O4S
Molecular Weight480.52 g/mol
Exact Mass480.17
IUPAC NameN-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-1-methylsulfonyl-3-(oxan-4-ylamino)cyclopentane-1-carboxamide
SMILESCS(=O)(=O)C1(C(=O)NCc2cc(CF)cc(C(F)(F)F)c2)CCC(NC2CCOCC2)C1
InChIInChI=1S/C21H28F4N2O4S/c1-32(29,30)20(5-2-18(11-20)27-17-3-6-31-7-4-17)19(28)26-13-15-8-14(12-22)9-16(10-15)21(23,24)25/h8-10,17-18,27H,2-7,11-13H2,1H3,(H,26,28)
InChIKeyRHUKFYYVYSOLKJ-UHFFFAOYSA-N
XLogP2.90
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-methyloxan-4-yl)amino]-1-methylsulfonylcyclopentane-1-carboxamide
CID 59735087
(3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-ethyl-3-(oxan-4-ylamino)cyclopentane-1-carboxamide
CID 58654164
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[methyl-(3-methyloxan-4-yl)amino]-1-methylsulfonylcyclopentane-1-carboxamide
CID 58654229
[(3R)-1-methylsulfonyl-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 11627025
1-(2-hydroxypropan-2-yl)-3-(oxan-4-ylamino)-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]cyclobutane-1-carboxamide
CID 10024863
(1S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxan-4-ylamino)cyclopentane-1-carboxamide
CID 142976792
trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[(2R,4R)-2-methyloxan-4-yl]amino]-1-propan-2-ylcyclopentane-1-carboxamide
CID 165366480
benzyl 4-[1-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-(oxan-4-ylamino)cyclopentyl]-4-hydroxypiperidine-1-carboxylate
CID 10462128
cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-hydroxyoxan-4-yl)amino]-1-(2-hydroxypropan-2-yl)cyclopentane-1-carboxamide
CID 59734993
acetylene;cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxan-4-ylamino)cyclopentane-1-carboxamide;propane
CID 142976775
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(4-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide
CID 10028696
trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-cyclopropyloxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide
CID 10052388

Frequently Asked Questions

What is the IUPAC name of N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-1-methylsulfonyl-3-(oxan-4-ylamino)cyclopentane-1-carboxamide?
The IUPAC name of N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-1-methylsulfonyl-3-(oxan-4-ylamino)cyclopentane-1-carboxamide (CID 70995797) is N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-1-methylsulfonyl-3-(oxan-4-ylamino)cyclopentane-1-carboxamide.
What is the SMILES notation for N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-1-methylsulfonyl-3-(oxan-4-ylamino)cyclopentane-1-carboxamide?
The canonical SMILES for N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-1-methylsulfonyl-3-(oxan-4-ylamino)cyclopentane-1-carboxamide is CS(=O)(=O)C1(C(=O)NCc2cc(CF)cc(C(F)(F)F)c2)CCC(NC2CCOCC2)C1.
What is the InChIKey of N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-1-methylsulfonyl-3-(oxan-4-ylamino)cyclopentane-1-carboxamide?
The InChIKey is RHUKFYYVYSOLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F4N2O4S/c1-32(29,30)20(5-2-18(11-20)27-17-3-6-31-7-4-17)19(28)26-13-15-8-14(12-22)9-16(10-15)21(23,24)25/h8-10,17-18,27H,2-7,11-13H2,1H3,(H,26,28).
What are the key properties of N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-1-methylsulfonyl-3-(oxan-4-ylamino)cyclopentane-1-carboxamide?
N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-1-methylsulfonyl-3-(oxan-4-ylamino)cyclopentane-1-carboxamide has a molecular weight of 480.52 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-1-methylsulfonyl-3-(oxan-4-ylamino)cyclopentane-1-carboxamide is sourced from PubChem (CID 70995797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).