[(1S,3R)-1-propan-2-yl-3-(pyrrolidin-3-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C23H32F3N3O — CID 10025324

IUPAC[(1S,3R)-1-propan-2-yl-3-(pyrrolidin-3-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCC(C)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](NC2CCNC2)C1
InChIInChI=1S/C23H32F3N3O/c1-15(2)22(8-5-19(12-22)28-20-6-9-27-13-20)21(30)29-10-7-16-3-4-18(23(24,25)26)11-17(16)14-29/h3-4,11,15,19-20,27-28H,5-10,12-14H2,1-2H3/t19-,20?,22+/m1/s1
InChIKeyKPSFCWFQNSDUOW-OBIJOXKXSA-N
MW423.52 g/mol
LogP3.74
Rot. Bonds4

About [(1S,3R)-1-propan-2-yl-3-(pyrrolidin-3-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

[(1S,3R)-1-propan-2-yl-3-(pyrrolidin-3-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 10025324) has the molecular formula C23H32F3N3O and a molecular weight of 423.52 g/mol. Its IUPAC name is [(1S,3R)-1-propan-2-yl-3-(pyrrolidin-3-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name[(1S,3R)-1-propan-2-yl-3-(pyrrolidin-3-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID10025324
Molecular FormulaC23H32F3N3O
Molecular Weight423.52 g/mol
Exact Mass423.25
IUPAC Name[(1S,3R)-1-propan-2-yl-3-(pyrrolidin-3-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCC(C)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](NC2CCNC2)C1
InChIInChI=1S/C23H32F3N3O/c1-15(2)22(8-5-19(12-22)28-20-6-9-27-13-20)21(30)29-10-7-16-3-4-18(23(24,25)26)11-17(16)14-29/h3-4,11,15,19-20,27-28H,5-10,12-14H2,1-2H3/t19-,20?,22+/m1/s1
InChIKeyKPSFCWFQNSDUOW-OBIJOXKXSA-N
XLogP3.74
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

CCR2 Antagonist
CID 44454820
trans-(1S,3R)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(1S,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]-1-propan-2-ylcyclopentane-1-carboxamide
CID 44425645
trans-(1R,3R)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(2-methylpropyl)-3-[(1S,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentane-1-carboxamide
CID 44425647
trans-(1S,3R)-1-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(1S,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentane-1-carboxamide
CID 44425652
(3aR,9bS)-8-Ethyl-6-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5(9bH)-one hydrochloride
CID 11493483
(3aR,9bS)-8-ethyl-4-methyl-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;hydrochloride
CID 11595190
(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-spiro[indene-1,4'-piperidine]-1'-ylcyclopentane-1-carboxamide
CID 44423282
trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-methyl-3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentane-1-carboxamide
CID 11606411
cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentane-1-carboxamide
CID 44423283
trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-methyl-3-spiro[indene-1,4'-piperidine]-1'-ylcyclopentane-1-carboxamide
CID 44423285
cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(1S,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentane-1-carboxamide
CID 44425629
trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-methyl-3-[(1S,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentane-1-carboxamide
CID 44425630

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-1-propan-2-yl-3-(pyrrolidin-3-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of [(1S,3R)-1-propan-2-yl-3-(pyrrolidin-3-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 10025324) is [(1S,3R)-1-propan-2-yl-3-(pyrrolidin-3-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for [(1S,3R)-1-propan-2-yl-3-(pyrrolidin-3-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for [(1S,3R)-1-propan-2-yl-3-(pyrrolidin-3-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is CC(C)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](NC2CCNC2)C1.
What is the InChIKey of [(1S,3R)-1-propan-2-yl-3-(pyrrolidin-3-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is KPSFCWFQNSDUOW-OBIJOXKXSA-N. The full InChI is InChI=1S/C23H32F3N3O/c1-15(2)22(8-5-19(12-22)28-20-6-9-27-13-20)21(30)29-10-7-16-3-4-18(23(24,25)26)11-17(16)14-29/h3-4,11,15,19-20,27-28H,5-10,12-14H2,1-2H3/t19-,20?,22+/m1/s1.
What are the key properties of [(1S,3R)-1-propan-2-yl-3-(pyrrolidin-3-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
[(1S,3R)-1-propan-2-yl-3-(pyrrolidin-3-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 423.52 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-1-propan-2-yl-3-(pyrrolidin-3-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 10025324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).