N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-ethyl-3-[(4S)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]cyclopentane-1-carboxamide;ethane

C34H44F6N2O — CID 142115931

IUPACN-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-ethyl-3-[(4S)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]cyclopentane-1-carboxamide;ethane
SMILESCC.CCC1(C(=O)NCCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCC(N2CC[C@@H](/C=C\c3ccccc3)C(C)C2)C1
InChIInChI=1S/C32H38F6N2O.C2H6/c1-3-30(29(41)39-15-12-24-17-26(31(33,34)35)19-27(18-24)32(36,37)38)14-11-28(20-30)40-16-13-25(22(2)21-40)10-9-23-7-5-4-6-8-23;1-2/h4-10,17-19,22,25,28H,3,11-16,20-21H2,1-2H3,(H,39,41);1-2H3/b10-9-;/t22?,25-,28?,30?;/m1./s1
InChIKeyJQOWIIVSASFNKX-CEHKPBRXSA-N
MW610.73 g/mol
LogP9.03
Rot. Bonds8

About N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-ethyl-3-[(4S)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]cyclopentane-1-carboxamide;ethane

N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-ethyl-3-[(4S)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]cyclopentane-1-carboxamide;ethane (PubChem CID 142115931) has the molecular formula C34H44F6N2O and a molecular weight of 610.73 g/mol. Its IUPAC name is N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-ethyl-3-[(4S)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]cyclopentane-1-carboxamide;ethane.

Molecular Properties

Compound NameN-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-ethyl-3-[(4S)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]cyclopentane-1-carboxamide;ethane
PubChem CID142115931
Molecular FormulaC34H44F6N2O
Molecular Weight610.73 g/mol
Exact Mass610.34
IUPAC NameN-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-ethyl-3-[(4S)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]cyclopentane-1-carboxamide;ethane
SMILESCC.CCC1(C(=O)NCCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCC(N2CC[C@@H](/C=C\c3ccccc3)C(C)C2)C1
InChIInChI=1S/C32H38F6N2O.C2H6/c1-3-30(29(41)39-15-12-24-17-26(31(33,34)35)19-27(18-24)32(36,37)38)14-11-28(20-30)40-16-13-25(22(2)21-40)10-9-23-7-5-4-6-8-23;1-2/h4-10,17-19,22,25,28H,3,11-16,20-21H2,1-2H3,(H,39,41);1-2H3/b10-9-;/t22?,25-,28?,30?;/m1./s1
InChIKeyJQOWIIVSASFNKX-CEHKPBRXSA-N
XLogP9.03
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.73
LogP ≤ 59.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-ethyl-3-[(4S)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]cyclopentane-1-carboxamide;ethane?
The IUPAC name of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-ethyl-3-[(4S)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]cyclopentane-1-carboxamide;ethane (CID 142115931) is N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-ethyl-3-[(4S)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]cyclopentane-1-carboxamide;ethane.
What is the SMILES notation for N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-ethyl-3-[(4S)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]cyclopentane-1-carboxamide;ethane?
The canonical SMILES for N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-ethyl-3-[(4S)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]cyclopentane-1-carboxamide;ethane is CC.CCC1(C(=O)NCCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCC(N2CC[C@@H](/C=C\c3ccccc3)C(C)C2)C1.
What is the InChIKey of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-ethyl-3-[(4S)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]cyclopentane-1-carboxamide;ethane?
The InChIKey is JQOWIIVSASFNKX-CEHKPBRXSA-N. The full InChI is InChI=1S/C32H38F6N2O.C2H6/c1-3-30(29(41)39-15-12-24-17-26(31(33,34)35)19-27(18-24)32(36,37)38)14-11-28(20-30)40-16-13-25(22(2)21-40)10-9-23-7-5-4-6-8-23;1-2/h4-10,17-19,22,25,28H,3,11-16,20-21H2,1-2H3,(H,39,41);1-2H3/b10-9-;/t22?,25-,28?,30?;/m1./s1.
What are the key properties of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-ethyl-3-[(4S)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]cyclopentane-1-carboxamide;ethane?
N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-ethyl-3-[(4S)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]cyclopentane-1-carboxamide;ethane has a molecular weight of 610.73 g/mol, XLogP of 9.03, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-ethyl-3-[(4S)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]cyclopentane-1-carboxamide;ethane is sourced from PubChem (CID 142115931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).