4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-3,4-dihydro-2H-chromene-6-carboxamide

C29H29ClF3N5O3 — CID 56941440

About 4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-3,4-dihydro-2H-chromene-6-carboxamide

4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-3,4-dihydro-2H-chromene-6-carboxamide (PubChem CID 56941440) has the molecular formula C29H29ClF3N5O3 and a molecular weight of 588.03 g/mol. Its IUPAC name is 4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-3,4-dihydro-2H-chromene-6-carboxamide.

Molecular Properties

• Compound Name: 4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-3,4-dihydro-2H-chromene-6-carboxamide
• PubChem CID: 56941440
• Molecular Formula: C29H29ClF3N5O3
• Molecular Weight: 588.03 g/mol
• Exact Mass: 587.19
• IUPAC Name: 4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-3,4-dihydro-2H-chromene-6-carboxamide
• SMILES: CN(C(=O)c1ccc2c(c1)C(NC(=O)Nc1ccc(Cl)cc1C(F)(F)F)CCO2)C1CCN(c2ccncc2)CC1
• InChI: InChI=1S/C29H29ClF3N5O3/c1-37(20-8-13-38(14-9-20)21-6-11-34-12-7-21)27(39)18-2-5-26-22(16-18)24(10-15-41-26)35-28(40)36-25-4-3-19(30)17-23(25)29(31,32)33/h2-7,11-12,16-17,20,24H,8-10,13-15H2,1H3,(H2,35,36,40)
• InChIKey: CGNZXMACAFXMJC-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.03
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-3,4-dihydro-2H-chromene-6-carboxamide (CID 56941440) is 4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-3,4-dihydro-2H-chromene-6-carboxamide.

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

The canonical SMILES for 4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-3,4-dihydro-2H-chromene-6-carboxamide is CN(C(=O)c1ccc2c(c1)C(NC(=O)Nc1ccc(Cl)cc1C(F)(F)F)CCO2)C1CCN(c2ccncc2)CC1.

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

The InChIKey is CGNZXMACAFXMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClF3N5O3/c1-37(20-8-13-38(14-9-20)21-6-11-34-12-7-21)27(39)18-2-5-26-22(16-18)24(10-15-41-26)35-28(40)36-25-4-3-19(30)17-23(25)29(31,32)33/h2-7,11-12,16-17,20,24H,8-10,13-15H2,1H3,(H2,35,36,40).

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

4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-3,4-dihydro-2H-chromene-6-carboxamide has a molecular weight of 588.03 g/mol, XLogP of 6.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-3,4-dihydro-2H-chromene-6-carboxamide is sourced from PubChem (CID 56941440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).