3-[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]-2,3-dihydro-1H-indene-5-carbonitrile

C29H32F3N3O — CID 118734582

IUPAC3-[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]-2,3-dihydro-1H-indene-5-carbonitrile
SMILESCC(C)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](NC2CCc3ccc(C#N)cc32)C1
InChIInChI=1S/C29H32F3N3O/c1-18(2)28(27(36)35-12-10-20-5-7-23(29(30,31)32)14-22(20)17-35)11-9-24(15-28)34-26-8-6-21-4-3-19(16-33)13-25(21)26/h3-5,7,13-14,18,24,26,34H,6,8-12,15,17H2,1-2H3/t24-,26?,28+/m1/s1
InChIKeyZYAHDUHFCFWVMK-VTBJCVEASA-N
MW495.59 g/mol
LogP5.93
Rot. Bonds4

About 3-[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]-2,3-dihydro-1H-indene-5-carbonitrile

3-[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]-2,3-dihydro-1H-indene-5-carbonitrile (PubChem CID 118734582) has the molecular formula C29H32F3N3O and a molecular weight of 495.59 g/mol. Its IUPAC name is 3-[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]-2,3-dihydro-1H-indene-5-carbonitrile.

Molecular Properties

Compound Name3-[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]-2,3-dihydro-1H-indene-5-carbonitrile
PubChem CID118734582
Molecular FormulaC29H32F3N3O
Molecular Weight495.59 g/mol
Exact Mass495.25
IUPAC Name3-[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]-2,3-dihydro-1H-indene-5-carbonitrile
SMILESCC(C)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](NC2CCc3ccc(C#N)cc32)C1
InChIInChI=1S/C29H32F3N3O/c1-18(2)28(27(36)35-12-10-20-5-7-23(29(30,31)32)14-22(20)17-35)11-9-24(15-28)34-26-8-6-21-4-3-19(16-33)13-25(21)26/h3-5,7,13-14,18,24,26,34H,6,8-12,15,17H2,1-2H3/t24-,26?,28+/m1/s1
InChIKeyZYAHDUHFCFWVMK-VTBJCVEASA-N
XLogP5.93
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.59
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]-2,3-dihydro-1H-indene-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]-2,3-dihydro-1H-indene-5-carbonitrile?
The IUPAC name of 3-[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]-2,3-dihydro-1H-indene-5-carbonitrile (CID 118734582) is 3-[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]-2,3-dihydro-1H-indene-5-carbonitrile.
What is the SMILES notation for 3-[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]-2,3-dihydro-1H-indene-5-carbonitrile?
The canonical SMILES for 3-[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]-2,3-dihydro-1H-indene-5-carbonitrile is CC(C)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](NC2CCc3ccc(C#N)cc32)C1.
What is the InChIKey of 3-[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]-2,3-dihydro-1H-indene-5-carbonitrile?
The InChIKey is ZYAHDUHFCFWVMK-VTBJCVEASA-N. The full InChI is InChI=1S/C29H32F3N3O/c1-18(2)28(27(36)35-12-10-20-5-7-23(29(30,31)32)14-22(20)17-35)11-9-24(15-28)34-26-8-6-21-4-3-19(16-33)13-25(21)26/h3-5,7,13-14,18,24,26,34H,6,8-12,15,17H2,1-2H3/t24-,26?,28+/m1/s1.
What are the key properties of 3-[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]-2,3-dihydro-1H-indene-5-carbonitrile?
3-[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]-2,3-dihydro-1H-indene-5-carbonitrile has a molecular weight of 495.59 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]-2,3-dihydro-1H-indene-5-carbonitrile is sourced from PubChem (CID 118734582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).