2-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[(2R)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide

C29H30ClF3N4O4 — CID 46869759

About 2-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[(2R)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide

2-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[(2R)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide (PubChem CID 46869759) has the molecular formula C29H30ClF3N4O4 and a molecular weight of 591.03 g/mol. Its IUPAC name is 2-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[(2R)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[(2R)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide
• PubChem CID: 46869759
• Molecular Formula: C29H30ClF3N4O4
• Molecular Weight: 591.03 g/mol
• Exact Mass: 590.19
• IUPAC Name: 2-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[(2R)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide
• SMILES: CN(C)[C@H]1CCN(C(=O)[C@@H](COCc2ccccc2)NC(=O)c2cccnc2Oc2ccc(C(F)(F)F)cc2Cl)C1
• InChI: InChI=1S/C29H30ClF3N4O4/c1-36(2)21-12-14-37(16-21)28(39)24(18-40-17-19-7-4-3-5-8-19)35-26(38)22-9-6-13-34-27(22)41-25-11-10-20(15-23(25)30)29(31,32)33/h3-11,13,15,21,24H,12,14,16-18H2,1-2H3,(H,35,38)/t21-,24+/m0/s1
• InChIKey: BLWAXJUYAKUVSK-XUZZJYLKSA-N
• XLogP: 5.02
• TPSA: 84.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.03
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[(2R)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide?

The IUPAC name of 2-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[(2R)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide (CID 46869759) is 2-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[(2R)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide.

What is the SMILES notation for 2-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[(2R)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide?

The canonical SMILES for 2-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[(2R)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide is CN(C)[C@H]1CCN(C(=O)[C@@H](COCc2ccccc2)NC(=O)c2cccnc2Oc2ccc(C(F)(F)F)cc2Cl)C1.

What is the InChIKey of 2-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[(2R)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide?

The InChIKey is BLWAXJUYAKUVSK-XUZZJYLKSA-N. The full InChI is InChI=1S/C29H30ClF3N4O4/c1-36(2)21-12-14-37(16-21)28(39)24(18-40-17-19-7-4-3-5-8-19)35-26(38)22-9-6-13-34-27(22)41-25-11-10-20(15-23(25)30)29(31,32)33/h3-11,13,15,21,24H,12,14,16-18H2,1-2H3,(H,35,38)/t21-,24+/m0/s1.

What are the key properties of 2-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[(2R)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide?

2-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[(2R)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide has a molecular weight of 591.03 g/mol, XLogP of 5.02, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[(2R)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 46869759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).