(6S)-6-cyclohepta-1,4,6-trien-1-yl-N-cyclopropylpiperidine-3-carboxamide;ethane;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene

C29H38F6N2O2 — CID 142256271

IUPAC(6S)-6-cyclohepta-1,4,6-trien-1-yl-N-cyclopropylpiperidine-3-carboxamide;ethane;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene
SMILESCC.CO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(NC1CC1)C1CC[C@@H](C2=CCC=CC=C2)NC1
InChIInChI=1S/C16H22N2O.C11H10F6O.C2H6/c19-16(18-14-8-9-14)13-7-10-15(17-11-13)12-5-3-1-2-4-6-12;1-6(18-2)7-3-8(10(12,13)14)5-9(4-7)11(15,16)17;1-2/h1-3,5-6,13-15,17H,4,7-11H2,(H,18,19);3-6H,1-2H3;1-2H3/t13?,15-;6-;/m01./s1
InChIKeyCRQAQHOMAJDZTG-GZRSNOGTSA-N
MW560.62 g/mol
LogP7.53
Rot. Bonds5

About (6S)-6-cyclohepta-1,4,6-trien-1-yl-N-cyclopropylpiperidine-3-carboxamide;ethane;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene

(6S)-6-cyclohepta-1,4,6-trien-1-yl-N-cyclopropylpiperidine-3-carboxamide;ethane;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene (PubChem CID 142256271) has the molecular formula C29H38F6N2O2 and a molecular weight of 560.62 g/mol. Its IUPAC name is (6S)-6-cyclohepta-1,4,6-trien-1-yl-N-cyclopropylpiperidine-3-carboxamide;ethane;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name(6S)-6-cyclohepta-1,4,6-trien-1-yl-N-cyclopropylpiperidine-3-carboxamide;ethane;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene
PubChem CID142256271
Molecular FormulaC29H38F6N2O2
Molecular Weight560.62 g/mol
Exact Mass560.28
IUPAC Name(6S)-6-cyclohepta-1,4,6-trien-1-yl-N-cyclopropylpiperidine-3-carboxamide;ethane;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene
SMILESCC.CO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(NC1CC1)C1CC[C@@H](C2=CCC=CC=C2)NC1
InChIInChI=1S/C16H22N2O.C11H10F6O.C2H6/c19-16(18-14-8-9-14)13-7-10-15(17-11-13)12-5-3-1-2-4-6-12;1-6(18-2)7-3-8(10(12,13)14)5-9(4-7)11(15,16)17;1-2/h1-3,5-6,13-15,17H,4,7-11H2,(H,18,19);3-6H,1-2H3;1-2H3/t13?,15-;6-;/m01./s1
InChIKeyCRQAQHOMAJDZTG-GZRSNOGTSA-N
XLogP7.53
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.62
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]cyclopropanecarboxamide
CID 58633833
ethane;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene
CID 142256273
3-cyclohexa-1,5-dien-1-ylcyclobutan-1-one;1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene
CID 142807985
1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene;propan-2-yl N-(3-phenylcyclobutyl)carbamate
CID 142807949
[4-[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]carbamic acid
CID 87795743
3-[(3S,6S)-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidin-3-yl]-1,1-dimethylurea
CID 88947957
acetamide;N-[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]acetamide;cyclobutylbenzene;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene
CID 157466213
2-[5-[(benzylamino)methyl]-2-phenylpiperidin-1-yl]acetamide;1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene
CID 143245452
N-[1-[(3S)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]piperidine-4-carboxamide
CID 69088178
N-[(3R,5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-phenylpyrrolidin-3-yl]acetamide
CID 58633867
N-[6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidin-3-yl]-2,2-dimethylpropanamide
CID 23574943
N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-2,2-dimethylpropanamide
CID 58633888

Frequently Asked Questions

What is the IUPAC name of (6S)-6-cyclohepta-1,4,6-trien-1-yl-N-cyclopropylpiperidine-3-carboxamide;ethane;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of (6S)-6-cyclohepta-1,4,6-trien-1-yl-N-cyclopropylpiperidine-3-carboxamide;ethane;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene (CID 142256271) is (6S)-6-cyclohepta-1,4,6-trien-1-yl-N-cyclopropylpiperidine-3-carboxamide;ethane;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for (6S)-6-cyclohepta-1,4,6-trien-1-yl-N-cyclopropylpiperidine-3-carboxamide;ethane;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for (6S)-6-cyclohepta-1,4,6-trien-1-yl-N-cyclopropylpiperidine-3-carboxamide;ethane;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene is CC.CO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(NC1CC1)C1CC[C@@H](C2=CCC=CC=C2)NC1.
What is the InChIKey of (6S)-6-cyclohepta-1,4,6-trien-1-yl-N-cyclopropylpiperidine-3-carboxamide;ethane;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene?
The InChIKey is CRQAQHOMAJDZTG-GZRSNOGTSA-N. The full InChI is InChI=1S/C16H22N2O.C11H10F6O.C2H6/c19-16(18-14-8-9-14)13-7-10-15(17-11-13)12-5-3-1-2-4-6-12;1-6(18-2)7-3-8(10(12,13)14)5-9(4-7)11(15,16)17;1-2/h1-3,5-6,13-15,17H,4,7-11H2,(H,18,19);3-6H,1-2H3;1-2H3/t13?,15-;6-;/m01./s1.
What are the key properties of (6S)-6-cyclohepta-1,4,6-trien-1-yl-N-cyclopropylpiperidine-3-carboxamide;ethane;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene?
(6S)-6-cyclohepta-1,4,6-trien-1-yl-N-cyclopropylpiperidine-3-carboxamide;ethane;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene has a molecular weight of 560.62 g/mol, XLogP of 7.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-cyclohepta-1,4,6-trien-1-yl-N-cyclopropylpiperidine-3-carboxamide;ethane;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 142256271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).