4-[(2-chloro-6-fluoro-3-methylbenzoyl)amino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-3,4-dihydro-2H-chromene-6-carboxamide

C29H30ClFN4O3 — CID 66798874

About 4-[(2-chloro-6-fluoro-3-methylbenzoyl)amino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-3,4-dihydro-2H-chromene-6-carboxamide

4-[(2-chloro-6-fluoro-3-methylbenzoyl)amino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-3,4-dihydro-2H-chromene-6-carboxamide (PubChem CID 66798874) has the molecular formula C29H30ClFN4O3 and a molecular weight of 537.04 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluoro-3-methylbenzoyl)amino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-3,4-dihydro-2H-chromene-6-carboxamide.

Molecular Properties

• Compound Name: 4-[(2-chloro-6-fluoro-3-methylbenzoyl)amino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-3,4-dihydro-2H-chromene-6-carboxamide
• PubChem CID: 66798874
• Molecular Formula: C29H30ClFN4O3
• Molecular Weight: 537.04 g/mol
• Exact Mass: 536.20
• IUPAC Name: 4-[(2-chloro-6-fluoro-3-methylbenzoyl)amino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-3,4-dihydro-2H-chromene-6-carboxamide
• SMILES: Cc1ccc(F)c(C(=O)NC2CCOc3ccc(C(=O)N(C)C4CCN(c5ccncc5)CC4)cc32)c1Cl
• InChI: InChI=1S/C29H30ClFN4O3/c1-18-3-5-23(31)26(27(18)30)28(36)33-24-11-16-38-25-6-4-19(17-22(24)25)29(37)34(2)20-9-14-35(15-10-20)21-7-12-32-13-8-21/h3-8,12-13,17,20,24H,9-11,14-16H2,1-2H3,(H,33,36)
• InChIKey: NFSQQTQWHYMPHQ-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.04
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-fluoro-3-methylbenzoyl)amino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-3,4-dihydro-2H-chromene-6-carboxamide?

The IUPAC name of 4-[(2-chloro-6-fluoro-3-methylbenzoyl)amino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-3,4-dihydro-2H-chromene-6-carboxamide (CID 66798874) is 4-[(2-chloro-6-fluoro-3-methylbenzoyl)amino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-3,4-dihydro-2H-chromene-6-carboxamide.

What is the SMILES notation for 4-[(2-chloro-6-fluoro-3-methylbenzoyl)amino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-3,4-dihydro-2H-chromene-6-carboxamide?

The canonical SMILES for 4-[(2-chloro-6-fluoro-3-methylbenzoyl)amino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-3,4-dihydro-2H-chromene-6-carboxamide is Cc1ccc(F)c(C(=O)NC2CCOc3ccc(C(=O)N(C)C4CCN(c5ccncc5)CC4)cc32)c1Cl.

What is the InChIKey of 4-[(2-chloro-6-fluoro-3-methylbenzoyl)amino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-3,4-dihydro-2H-chromene-6-carboxamide?

The InChIKey is NFSQQTQWHYMPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClFN4O3/c1-18-3-5-23(31)26(27(18)30)28(36)33-24-11-16-38-25-6-4-19(17-22(24)25)29(37)34(2)20-9-14-35(15-10-20)21-7-12-32-13-8-21/h3-8,12-13,17,20,24H,9-11,14-16H2,1-2H3,(H,33,36).

What are the key properties of 4-[(2-chloro-6-fluoro-3-methylbenzoyl)amino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-3,4-dihydro-2H-chromene-6-carboxamide?

4-[(2-chloro-6-fluoro-3-methylbenzoyl)amino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-3,4-dihydro-2H-chromene-6-carboxamide has a molecular weight of 537.04 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-chloro-6-fluoro-3-methylbenzoyl)amino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-3,4-dihydro-2H-chromene-6-carboxamide is sourced from PubChem (CID 66798874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).