(1R,3'R)-1'-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-propan-2-ylcyclopentyl]-3'-methylspiro[indene-1,4'-piperidine]

C32H37F6NO — CID 59050019

IUPAC(1R,3'R)-1'-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-propan-2-ylcyclopentyl]-3'-methylspiro[indene-1,4'-piperidine]
SMILESCC(C)C1(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCC(N2CC[C@@]3(C=Cc4ccccc43)[C@@H](C)C2)C1
InChIInChI=1S/C32H37F6NO/c1-21(2)29(20-40-19-23-14-25(31(33,34)35)16-26(15-23)32(36,37)38)10-9-27(17-29)39-13-12-30(22(3)18-39)11-8-24-6-4-5-7-28(24)30/h4-8,11,14-16,21-22,27H,9-10,12-13,17-20H2,1-3H3/t22-,27?,29?,30-/m0/s1
InChIKeyWWVNVZPAYFAVEQ-DRBCKKDXSA-N
MW565.64 g/mol
LogP8.74
Rot. Bonds6

About (1R,3'R)-1'-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-propan-2-ylcyclopentyl]-3'-methylspiro[indene-1,4'-piperidine]

(1R,3'R)-1'-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-propan-2-ylcyclopentyl]-3'-methylspiro[indene-1,4'-piperidine] (PubChem CID 59050019) has the molecular formula C32H37F6NO and a molecular weight of 565.64 g/mol. Its IUPAC name is (1R,3'R)-1'-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-propan-2-ylcyclopentyl]-3'-methylspiro[indene-1,4'-piperidine].

Molecular Properties

Compound Name(1R,3'R)-1'-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-propan-2-ylcyclopentyl]-3'-methylspiro[indene-1,4'-piperidine]
PubChem CID59050019
Molecular FormulaC32H37F6NO
Molecular Weight565.64 g/mol
Exact Mass565.28
IUPAC Name(1R,3'R)-1'-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-propan-2-ylcyclopentyl]-3'-methylspiro[indene-1,4'-piperidine]
SMILESCC(C)C1(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCC(N2CC[C@@]3(C=Cc4ccccc43)[C@@H](C)C2)C1
InChIInChI=1S/C32H37F6NO/c1-21(2)29(20-40-19-23-14-25(31(33,34)35)16-26(15-23)32(36,37)38)10-9-27(17-29)39-13-12-30(22(3)18-39)11-8-24-6-4-5-7-28(24)30/h4-8,11,14-16,21-22,27H,9-10,12-13,17-20H2,1-3H3/t22-,27?,29?,30-/m0/s1
InChIKeyWWVNVZPAYFAVEQ-DRBCKKDXSA-N
XLogP8.74
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.64
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]pyrrolidine-1-carboxamide
CID 59764733
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
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
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
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
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-(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
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
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
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)-3'-methyl-1'-[(3R)-pyrrolidin-3-yl]spiro[indene-1,4'-piperidine]
CID 141203199

Frequently Asked Questions

What is the IUPAC name of (1R,3'R)-1'-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-propan-2-ylcyclopentyl]-3'-methylspiro[indene-1,4'-piperidine]?
The IUPAC name of (1R,3'R)-1'-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-propan-2-ylcyclopentyl]-3'-methylspiro[indene-1,4'-piperidine] (CID 59050019) is (1R,3'R)-1'-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-propan-2-ylcyclopentyl]-3'-methylspiro[indene-1,4'-piperidine].
What is the SMILES notation for (1R,3'R)-1'-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-propan-2-ylcyclopentyl]-3'-methylspiro[indene-1,4'-piperidine]?
The canonical SMILES for (1R,3'R)-1'-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-propan-2-ylcyclopentyl]-3'-methylspiro[indene-1,4'-piperidine] is CC(C)C1(COCc2cc(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 (1R,3'R)-1'-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-propan-2-ylcyclopentyl]-3'-methylspiro[indene-1,4'-piperidine]?
The InChIKey is WWVNVZPAYFAVEQ-DRBCKKDXSA-N. The full InChI is InChI=1S/C32H37F6NO/c1-21(2)29(20-40-19-23-14-25(31(33,34)35)16-26(15-23)32(36,37)38)10-9-27(17-29)39-13-12-30(22(3)18-39)11-8-24-6-4-5-7-28(24)30/h4-8,11,14-16,21-22,27H,9-10,12-13,17-20H2,1-3H3/t22-,27?,29?,30-/m0/s1.
What are the key properties of (1R,3'R)-1'-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-propan-2-ylcyclopentyl]-3'-methylspiro[indene-1,4'-piperidine]?
(1R,3'R)-1'-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-propan-2-ylcyclopentyl]-3'-methylspiro[indene-1,4'-piperidine] has a molecular weight of 565.64 g/mol, XLogP of 8.74, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3'R)-1'-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-propan-2-ylcyclopentyl]-3'-methylspiro[indene-1,4'-piperidine] is sourced from PubChem (CID 59050019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).