N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]-1-(methylsulfanylmethyl)cyclopentane-1-carboxamide

C31H34F6N2OS — CID 10145294

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]-1-(methylsulfanylmethyl)cyclopentane-1-carboxamide
SMILESCSCC1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCC(N2CC[C@@]3(C=Cc4ccccc43)[C@@H](C)C2)C1
InChIInChI=1S/C31H34F6N2OS/c1-20-18-39(12-11-29(20)10-7-22-5-3-4-6-26(22)29)25-8-9-28(16-25,19-41-2)27(40)38-17-21-13-23(30(32,33)34)15-24(14-21)31(35,36)37/h3-7,10,13-15,20,25H,8-9,11-12,16-19H2,1-2H3,(H,38,40)/t20-,25?,28?,29-/m0/s1
InChIKeyQSNHVAXPYDEWER-YXTOELGNSA-N
MW596.68 g/mol
LogP7.55
Rot. Bonds6

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]-1-(methylsulfanylmethyl)cyclopentane-1-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]-1-(methylsulfanylmethyl)cyclopentane-1-carboxamide (PubChem CID 10145294) has the molecular formula C31H34F6N2OS and a molecular weight of 596.68 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]-1-(methylsulfanylmethyl)cyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]-1-(methylsulfanylmethyl)cyclopentane-1-carboxamide
PubChem CID10145294
Molecular FormulaC31H34F6N2OS
Molecular Weight596.68 g/mol
Exact Mass596.23
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]-1-(methylsulfanylmethyl)cyclopentane-1-carboxamide
SMILESCSCC1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCC(N2CC[C@@]3(C=Cc4ccccc43)[C@@H](C)C2)C1
InChIInChI=1S/C31H34F6N2OS/c1-20-18-39(12-11-29(20)10-7-22-5-3-4-6-26(22)29)25-8-9-28(16-25,19-41-2)27(40)38-17-21-13-23(30(32,33)34)15-24(14-21)31(35,36)37/h3-7,10,13-15,20,25H,8-9,11-12,16-19H2,1-2H3,(H,38,40)/t20-,25?,28?,29-/m0/s1
InChIKeyQSNHVAXPYDEWER-YXTOELGNSA-N
XLogP7.55
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.68
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclobutylmethyl)-3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentane-1-carboxamide
CID 10145483
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-ethyl-3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclobutane-1-carboxamide
CID 10415155
1-(3-aminopropyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentane-1-carboxamide;difluoromethane
CID 160694398
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]pyrrolidine-1-carboxamide
CID 59764733
1-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentane-1-carboxamide
CID 59049893
N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-ethyl-3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentane-1-carboxamide
CID 10186789
2-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]cyclopropane-1-carboxylic acid
CID 59050040
1-[2-(aminomethyl)cyclopropyl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentane-1-carboxamide
CID 59050031
3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1-[2-(1,2,4-triazol-4-yl)cyclopropyl]cyclopentane-1-carboxamide
CID 162548989
N-[(3,5-difluorophenyl)methyl]-1-methyl-3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentane-1-carboxamide
CID 10225875
(1R,3'R)-1'-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-propan-2-ylcyclopentyl]-3'-methylspiro[indene-1,4'-piperidine]
CID 59050019
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopropylmethyl)-3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentane-1-carboxamide;N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-methoxyethoxymethyl)-3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentane-1-carboxamide;N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-methyl-3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentane-1-carboxamide;N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentane-1-carboxamide;N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]-1-propylcyclopentane-1-carboxamide;N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-phenylpiperidin-1-yl)cyclopentane-1-carboxamide
CID 161009133

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]-1-(methylsulfanylmethyl)cyclopentane-1-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]-1-(methylsulfanylmethyl)cyclopentane-1-carboxamide (CID 10145294) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]-1-(methylsulfanylmethyl)cyclopentane-1-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]-1-(methylsulfanylmethyl)cyclopentane-1-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]-1-(methylsulfanylmethyl)cyclopentane-1-carboxamide is CSCC1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCC(N2CC[C@@]3(C=Cc4ccccc43)[C@@H](C)C2)C1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]-1-(methylsulfanylmethyl)cyclopentane-1-carboxamide?
The InChIKey is QSNHVAXPYDEWER-YXTOELGNSA-N. The full InChI is InChI=1S/C31H34F6N2OS/c1-20-18-39(12-11-29(20)10-7-22-5-3-4-6-26(22)29)25-8-9-28(16-25,19-41-2)27(40)38-17-21-13-23(30(32,33)34)15-24(14-21)31(35,36)37/h3-7,10,13-15,20,25H,8-9,11-12,16-19H2,1-2H3,(H,38,40)/t20-,25?,28?,29-/m0/s1.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]-1-(methylsulfanylmethyl)cyclopentane-1-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]-1-(methylsulfanylmethyl)cyclopentane-1-carboxamide has a molecular weight of 596.68 g/mol, XLogP of 7.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]-1-(methylsulfanylmethyl)cyclopentane-1-carboxamide is sourced from PubChem (CID 10145294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).