(3R)-3-[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide

C29H28ClF3N4O2 — CID 56941587

About (3R)-3-[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide

(3R)-3-[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide (PubChem CID 56941587) has the molecular formula C29H28ClF3N4O2 and a molecular weight of 557.02 g/mol. Its IUPAC name is (3R)-3-[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide.

Molecular Properties

• Compound Name: (3R)-3-[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide
• PubChem CID: 56941587
• Molecular Formula: C29H28ClF3N4O2
• Molecular Weight: 557.02 g/mol
• Exact Mass: 556.19
• IUPAC Name: (3R)-3-[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide
• SMILES: CN(C(=O)c1ccc2c(c1)[C@H](NC(=O)c1cccc(C(F)(F)F)c1Cl)CC2)C1CCN(c2ccncc2)CC1
• InChI: InChI=1S/C29H28ClF3N4O2/c1-36(20-11-15-37(16-12-20)21-9-13-34-14-10-21)28(39)19-6-5-18-7-8-25(23(18)17-19)35-27(38)22-3-2-4-24(26(22)30)29(31,32)33/h2-6,9-10,13-14,17,20,25H,7-8,11-12,15-16H2,1H3,(H,35,38)/t25-/m1/s1
• InChIKey: CWZUZDSCMZJNMB-RUZDIDTESA-N
• XLogP: 5.91
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.02
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide?

The IUPAC name of (3R)-3-[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide (CID 56941587) is (3R)-3-[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide.

What is the SMILES notation for (3R)-3-[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide?

The canonical SMILES for (3R)-3-[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide is CN(C(=O)c1ccc2c(c1)[C@H](NC(=O)c1cccc(C(F)(F)F)c1Cl)CC2)C1CCN(c2ccncc2)CC1.

What is the InChIKey of (3R)-3-[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide?

The InChIKey is CWZUZDSCMZJNMB-RUZDIDTESA-N. The full InChI is InChI=1S/C29H28ClF3N4O2/c1-36(20-11-15-37(16-12-20)21-9-13-34-14-10-21)28(39)19-6-5-18-7-8-25(23(18)17-19)35-27(38)22-3-2-4-24(26(22)30)29(31,32)33/h2-6,9-10,13-14,17,20,25H,7-8,11-12,15-16H2,1H3,(H,35,38)/t25-/m1/s1.

What are the key properties of (3R)-3-[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide?

(3R)-3-[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide has a molecular weight of 557.02 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide is sourced from PubChem (CID 56941587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).