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

C29H32ClF3N4O3 — CID 70856913

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

2-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[(2S)-1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide (PubChem CID 70856913) has the molecular formula C29H32ClF3N4O3 and a molecular weight of 577.05 g/mol. Its IUPAC name is 2-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[(2S)-1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[(2S)-1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide
• PubChem CID: 70856913
• Molecular Formula: C29H32ClF3N4O3
• Molecular Weight: 577.05 g/mol
• Exact Mass: 576.21
• IUPAC Name: 2-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[(2S)-1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide
• SMILES: CN(C)[C@@H]1CCN(C[C@@H](COCc2ccccc2)NC(=O)c2cccnc2Oc2ccc(C(F)(F)F)cc2Cl)C1
• InChI: InChI=1S/C29H32ClF3N4O3/c1-36(2)23-12-14-37(17-23)16-22(19-39-18-20-7-4-3-5-8-20)35-27(38)24-9-6-13-34-28(24)40-26-11-10-21(15-25(26)30)29(31,32)33/h3-11,13,15,22-23H,12,14,16-19H2,1-2H3,(H,35,38)/t22-,23+/m0/s1
• InChIKey: PLZGKWZIJYRGRH-XZOQPEGZSA-N
• XLogP: 5.50
• TPSA: 66.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.05
LogP ≤ 5	5.50
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-[(2S)-1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide?

The IUPAC name of 2-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[(2S)-1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide (CID 70856913) is 2-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[(2S)-1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide.

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

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

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

The InChIKey is PLZGKWZIJYRGRH-XZOQPEGZSA-N. The full InChI is InChI=1S/C29H32ClF3N4O3/c1-36(2)23-12-14-37(17-23)16-22(19-39-18-20-7-4-3-5-8-20)35-27(38)24-9-6-13-34-28(24)40-26-11-10-21(15-25(26)30)29(31,32)33/h3-11,13,15,22-23H,12,14,16-19H2,1-2H3,(H,35,38)/t22-,23+/m0/s1.

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

2-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[(2S)-1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide has a molecular weight of 577.05 g/mol, XLogP of 5.50, 11 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-[(2S)-1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 70856913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).