(2S)-1-methyl-3'-(oxan-4-ylamino)-7-[2-(trifluoromethyl)phenyl]spiro[1,5,8,8a-tetrahydroindolizine-2,1'-cyclopentane]-3-one

C25H31F3N2O2 — CID 70889116

IUPAC(2S)-1-methyl-3'-(oxan-4-ylamino)-7-[2-(trifluoromethyl)phenyl]spiro[1,5,8,8a-tetrahydroindolizine-2,1'-cyclopentane]-3-one
SMILESCC1C2CC(c3ccccc3C(F)(F)F)=CCN2C(=O)[C@]12CCC(NC1CCOCC1)C2
InChIInChI=1S/C25H31F3N2O2/c1-16-22-14-17(20-4-2-3-5-21(20)25(26,27)28)7-11-30(22)23(31)24(16)10-6-19(15-24)29-18-8-12-32-13-9-18/h2-5,7,16,18-19,22,29H,6,8-15H2,1H3/t16?,19?,22?,24-/m0/s1
InChIKeyHLPHKBKJCCMZFQ-PVRJKJOCSA-N
MW448.53 g/mol
LogP4.65
Rot. Bonds3

About (2S)-1-methyl-3'-(oxan-4-ylamino)-7-[2-(trifluoromethyl)phenyl]spiro[1,5,8,8a-tetrahydroindolizine-2,1'-cyclopentane]-3-one

(2S)-1-methyl-3'-(oxan-4-ylamino)-7-[2-(trifluoromethyl)phenyl]spiro[1,5,8,8a-tetrahydroindolizine-2,1'-cyclopentane]-3-one (PubChem CID 70889116) has the molecular formula C25H31F3N2O2 and a molecular weight of 448.53 g/mol. Its IUPAC name is (2S)-1-methyl-3'-(oxan-4-ylamino)-7-[2-(trifluoromethyl)phenyl]spiro[1,5,8,8a-tetrahydroindolizine-2,1'-cyclopentane]-3-one.

Molecular Properties

Compound Name(2S)-1-methyl-3'-(oxan-4-ylamino)-7-[2-(trifluoromethyl)phenyl]spiro[1,5,8,8a-tetrahydroindolizine-2,1'-cyclopentane]-3-one
PubChem CID70889116
Molecular FormulaC25H31F3N2O2
Molecular Weight448.53 g/mol
Exact Mass448.23
IUPAC Name(2S)-1-methyl-3'-(oxan-4-ylamino)-7-[2-(trifluoromethyl)phenyl]spiro[1,5,8,8a-tetrahydroindolizine-2,1'-cyclopentane]-3-one
SMILESCC1C2CC(c3ccccc3C(F)(F)F)=CCN2C(=O)[C@]12CCC(NC1CCOCC1)C2
InChIInChI=1S/C25H31F3N2O2/c1-16-22-14-17(20-4-2-3-5-21(20)25(26,27)28)7-11-30(22)23(31)24(16)10-6-19(15-24)29-18-8-12-32-13-9-18/h2-5,7,16,18-19,22,29H,6,8-15H2,1H3/t16?,19?,22?,24-/m0/s1
InChIKeyHLPHKBKJCCMZFQ-PVRJKJOCSA-N
XLogP4.65
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,3R)-N-(3,5-bis(trifluoro methyl)benzyl)-1-isopropyl-3-(3-methyltetrahydro-2H-pyran-4-ylamino)cyclopentanecarboxamide
CID 44593562
(1S,3R)-N-(3,5-bis(trifluoromethyl)benzyl)-1-isopropyl-3-(3-(trifluoromethyl)tetrahydro-2H-pyran-4-ylamino)cyclopentanecarboxamide
CID 44573649
(1S,3R)-N-(3,5-bis(trifluoromethyl)benz yl)-3-(3-fluorotetrahydro-2H-pyran-4-ylamino)-1-isopropylcyclopentanecarboxamide
CID 44593564
((1S,3R)-1-isopropyl-3-(tetrahydro-2H-pyran-4-ylamino)cyclopentyl)(4-(3-(trifluoromethyl)phenyl)piperidin-1-yl)methanone
CID 11634118
((1S,3R)-1-isopropyl-3-(tetrahydro-2H-pyran-4-ylamino)cyclopentyl)(4-(3-(trifluoromethyl)phenyl)-5,6-dihydropyridin-1(2H)-yl)methanone
CID 11641253
cis-(1S,3R)-N-(3,5-bis(trifluoromethyl)benzyl)-1-isopropyl-3-(3-methyltetrahydro-2H-pyran-4-ylamino)cyclopentanecarboxamide
CID 25256791
(1S,3R)-N-(3,5-bis(trifluoromethyl)benzyl)-1-isopropyl-3-(tetrahydro-2H-pyran-4-ylamino)cyclopentanecarboxamide
CID 44573485
(1S,3R)-N-(3,5-bis(trifluoromethyl)benzyl)-3-(3,3-dimethyltetrahydro-2H-pyran-4-ylamino)-1-isopropylcyclopentanecarboxamide
CID 44573651
(1S,3R)-N-(3,5-bis(trifluoromethyl)benzyl)-3-(3,5-dimethyltetrahydro-2H-pyran-4-ylamino)-1-isopropylcyclopentanecarboxamide
CID 44573699
N-{(1R,3S)-3-isopropyl-3-[(4-phenylpiperidin-1-yl)carbonyl]cyclopentyl}tetrahydro-2H-pyran-4-amine
CID 11618213
[3-(Oxan-4-ylamino)cyclopentyl]-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 129171645
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide
CID 9934856

Frequently Asked Questions

What is the IUPAC name of (2S)-1-methyl-3'-(oxan-4-ylamino)-7-[2-(trifluoromethyl)phenyl]spiro[1,5,8,8a-tetrahydroindolizine-2,1'-cyclopentane]-3-one?
The IUPAC name of (2S)-1-methyl-3'-(oxan-4-ylamino)-7-[2-(trifluoromethyl)phenyl]spiro[1,5,8,8a-tetrahydroindolizine-2,1'-cyclopentane]-3-one (CID 70889116) is (2S)-1-methyl-3'-(oxan-4-ylamino)-7-[2-(trifluoromethyl)phenyl]spiro[1,5,8,8a-tetrahydroindolizine-2,1'-cyclopentane]-3-one.
What is the SMILES notation for (2S)-1-methyl-3'-(oxan-4-ylamino)-7-[2-(trifluoromethyl)phenyl]spiro[1,5,8,8a-tetrahydroindolizine-2,1'-cyclopentane]-3-one?
The canonical SMILES for (2S)-1-methyl-3'-(oxan-4-ylamino)-7-[2-(trifluoromethyl)phenyl]spiro[1,5,8,8a-tetrahydroindolizine-2,1'-cyclopentane]-3-one is CC1C2CC(c3ccccc3C(F)(F)F)=CCN2C(=O)[C@]12CCC(NC1CCOCC1)C2.
What is the InChIKey of (2S)-1-methyl-3'-(oxan-4-ylamino)-7-[2-(trifluoromethyl)phenyl]spiro[1,5,8,8a-tetrahydroindolizine-2,1'-cyclopentane]-3-one?
The InChIKey is HLPHKBKJCCMZFQ-PVRJKJOCSA-N. The full InChI is InChI=1S/C25H31F3N2O2/c1-16-22-14-17(20-4-2-3-5-21(20)25(26,27)28)7-11-30(22)23(31)24(16)10-6-19(15-24)29-18-8-12-32-13-9-18/h2-5,7,16,18-19,22,29H,6,8-15H2,1H3/t16?,19?,22?,24-/m0/s1.
What are the key properties of (2S)-1-methyl-3'-(oxan-4-ylamino)-7-[2-(trifluoromethyl)phenyl]spiro[1,5,8,8a-tetrahydroindolizine-2,1'-cyclopentane]-3-one?
(2S)-1-methyl-3'-(oxan-4-ylamino)-7-[2-(trifluoromethyl)phenyl]spiro[1,5,8,8a-tetrahydroindolizine-2,1'-cyclopentane]-3-one has a molecular weight of 448.53 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-methyl-3'-(oxan-4-ylamino)-7-[2-(trifluoromethyl)phenyl]spiro[1,5,8,8a-tetrahydroindolizine-2,1'-cyclopentane]-3-one is sourced from PubChem (CID 70889116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).