(3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-methyloxan-4-yl)amino]-1-methylsulfonylcyclopentane-1-carboxamide

C22H28F6N2O4S — CID 59735087

IUPAC(3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-methyloxan-4-yl)amino]-1-methylsulfonylcyclopentane-1-carboxamide
SMILESCC1COCCC1N[C@@H]1CCC(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(S(C)(=O)=O)C1
InChIInChI=1S/C22H28F6N2O4S/c1-13-12-34-6-4-18(13)30-17-3-5-20(10-17,35(2,32)33)19(31)29-11-14-7-15(21(23,24)25)9-16(8-14)22(26,27)28/h7-9,13,17-18,30H,3-6,10-12H2,1-2H3,(H,29,31)/t13?,17-,18?,20?/m1/s1
InChIKeyMWHCWTXIAARCDK-RLYHVSOPSA-N
MW530.53 g/mol
LogP3.69
Rot. Bonds6

About (3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-methyloxan-4-yl)amino]-1-methylsulfonylcyclopentane-1-carboxamide

(3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-methyloxan-4-yl)amino]-1-methylsulfonylcyclopentane-1-carboxamide (PubChem CID 59735087) has the molecular formula C22H28F6N2O4S and a molecular weight of 530.53 g/mol. Its IUPAC name is (3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-methyloxan-4-yl)amino]-1-methylsulfonylcyclopentane-1-carboxamide.

Molecular Properties

Compound Name(3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-methyloxan-4-yl)amino]-1-methylsulfonylcyclopentane-1-carboxamide
PubChem CID59735087
Molecular FormulaC22H28F6N2O4S
Molecular Weight530.53 g/mol
Exact Mass530.17
IUPAC Name(3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-methyloxan-4-yl)amino]-1-methylsulfonylcyclopentane-1-carboxamide
SMILESCC1COCCC1N[C@@H]1CCC(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(S(C)(=O)=O)C1
InChIInChI=1S/C22H28F6N2O4S/c1-13-12-34-6-4-18(13)30-17-3-5-20(10-17,35(2,32)33)19(31)29-11-14-7-15(21(23,24)25)9-16(8-14)22(26,27)28/h7-9,13,17-18,30H,3-6,10-12H2,1-2H3,(H,29,31)/t13?,17-,18?,20?/m1/s1
InChIKeyMWHCWTXIAARCDK-RLYHVSOPSA-N
XLogP3.69
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.53
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-methyloxan-4-yl)amino]-1-methylsulfonylcyclopentane-1-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-methyloxan-4-yl)amino]-1-methylsulfonylcyclopentane-1-carboxamide?
The IUPAC name of (3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-methyloxan-4-yl)amino]-1-methylsulfonylcyclopentane-1-carboxamide (CID 59735087) is (3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-methyloxan-4-yl)amino]-1-methylsulfonylcyclopentane-1-carboxamide.
What is the SMILES notation for (3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-methyloxan-4-yl)amino]-1-methylsulfonylcyclopentane-1-carboxamide?
The canonical SMILES for (3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-methyloxan-4-yl)amino]-1-methylsulfonylcyclopentane-1-carboxamide is CC1COCCC1N[C@@H]1CCC(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(S(C)(=O)=O)C1.
What is the InChIKey of (3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-methyloxan-4-yl)amino]-1-methylsulfonylcyclopentane-1-carboxamide?
The InChIKey is MWHCWTXIAARCDK-RLYHVSOPSA-N. The full InChI is InChI=1S/C22H28F6N2O4S/c1-13-12-34-6-4-18(13)30-17-3-5-20(10-17,35(2,32)33)19(31)29-11-14-7-15(21(23,24)25)9-16(8-14)22(26,27)28/h7-9,13,17-18,30H,3-6,10-12H2,1-2H3,(H,29,31)/t13?,17-,18?,20?/m1/s1.
What are the key properties of (3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-methyloxan-4-yl)amino]-1-methylsulfonylcyclopentane-1-carboxamide?
(3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-methyloxan-4-yl)amino]-1-methylsulfonylcyclopentane-1-carboxamide has a molecular weight of 530.53 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-methyloxan-4-yl)amino]-1-methylsulfonylcyclopentane-1-carboxamide is sourced from PubChem (CID 59735087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).