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

C23H30F6N2O4S — CID 58654229

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[methyl-(3-methyloxan-4-yl)amino]-1-methylsulfonylcyclopentane-1-carboxamide
SMILESCC1COCCC1N(C)C1CCC(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(S(C)(=O)=O)C1
InChIInChI=1S/C23H30F6N2O4S/c1-14-13-35-7-5-19(14)31(2)18-4-6-21(11-18,36(3,33)34)20(32)30-12-15-8-16(22(24,25)26)10-17(9-15)23(27,28)29/h8-10,14,18-19H,4-7,11-13H2,1-3H3,(H,30,32)
InChIKeyBCPSOAHPWOFKLB-UHFFFAOYSA-N
MW544.56 g/mol
LogP4.03
Rot. Bonds6

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[methyl-(3-methyloxan-4-yl)amino]-1-methylsulfonylcyclopentane-1-carboxamide (PubChem CID 58654229) has the molecular formula C23H30F6N2O4S and a molecular weight of 544.56 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[methyl-(3-methyloxan-4-yl)amino]-1-methylsulfonylcyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[methyl-(3-methyloxan-4-yl)amino]-1-methylsulfonylcyclopentane-1-carboxamide
PubChem CID58654229
Molecular FormulaC23H30F6N2O4S
Molecular Weight544.56 g/mol
Exact Mass544.18
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[methyl-(3-methyloxan-4-yl)amino]-1-methylsulfonylcyclopentane-1-carboxamide
SMILESCC1COCCC1N(C)C1CCC(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(S(C)(=O)=O)C1
InChIInChI=1S/C23H30F6N2O4S/c1-14-13-35-7-5-19(14)31(2)18-4-6-21(11-18,36(3,33)34)20(32)30-12-15-8-16(22(24,25)26)10-17(9-15)23(27,28)29/h8-10,14,18-19H,4-7,11-13H2,1-3H3,(H,30,32)
InChIKeyBCPSOAHPWOFKLB-UHFFFAOYSA-N
XLogP4.03
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.56
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[methyl-(3-methyloxan-4-yl)amino]-1-methylsulfonylcyclopentane-1-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[methyl-(3-methyloxan-4-yl)amino]-1-methylsulfonylcyclopentane-1-carboxamide (CID 58654229) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[methyl-(3-methyloxan-4-yl)amino]-1-methylsulfonylcyclopentane-1-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[methyl-(3-methyloxan-4-yl)amino]-1-methylsulfonylcyclopentane-1-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[methyl-(3-methyloxan-4-yl)amino]-1-methylsulfonylcyclopentane-1-carboxamide is CC1COCCC1N(C)C1CCC(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(S(C)(=O)=O)C1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[methyl-(3-methyloxan-4-yl)amino]-1-methylsulfonylcyclopentane-1-carboxamide?
The InChIKey is BCPSOAHPWOFKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F6N2O4S/c1-14-13-35-7-5-19(14)31(2)18-4-6-21(11-18,36(3,33)34)20(32)30-12-15-8-16(22(24,25)26)10-17(9-15)23(27,28)29/h8-10,14,18-19H,4-7,11-13H2,1-3H3,(H,30,32).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[methyl-(3-methyloxan-4-yl)amino]-1-methylsulfonylcyclopentane-1-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[methyl-(3-methyloxan-4-yl)amino]-1-methylsulfonylcyclopentane-1-carboxamide has a molecular weight of 544.56 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[methyl-(3-methyloxan-4-yl)amino]-1-methylsulfonylcyclopentane-1-carboxamide is sourced from PubChem (CID 58654229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).