2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide

C31H32ClF6N3O3 — CID 46889697

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide
SMILESCOC[C@@H]1C[C@@H](OC)CN1c1cc(-c2ccccc2Cl)c(N(C)C(=O)C(C)(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C31H32ClF6N3O3/c1-29(2,18-10-19(30(33,34)35)12-20(11-18)31(36,37)38)28(42)40(3)26-15-39-27(14-24(26)23-8-6-7-9-25(23)32)41-16-22(44-5)13-21(41)17-43-4/h6-12,14-15,21-22H,13,16-17H2,1-5H3/t21-,22+/m0/s1
InChIKeyNBVJDXUVAJKVDC-FCHUYYIVSA-N
MW644.06 g/mol
LogP7.62
Rot. Bonds8

About 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide

2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide (PubChem CID 46889697) has the molecular formula C31H32ClF6N3O3 and a molecular weight of 644.06 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide
PubChem CID46889697
Molecular FormulaC31H32ClF6N3O3
Molecular Weight644.06 g/mol
Exact Mass643.20
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide
SMILESCOC[C@@H]1C[C@@H](OC)CN1c1cc(-c2ccccc2Cl)c(N(C)C(=O)C(C)(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C31H32ClF6N3O3/c1-29(2,18-10-19(30(33,34)35)12-20(11-18)31(36,37)38)28(42)40(3)26-15-39-27(14-24(26)23-8-6-7-9-25(23)32)41-16-22(44-5)13-21(41)17-43-4/h6-12,14-15,21-22H,13,16-17H2,1-5H3/t21-,22+/m0/s1
InChIKeyNBVJDXUVAJKVDC-FCHUYYIVSA-N
XLogP7.62
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.06
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide (CID 46889697) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide is COC[C@@H]1C[C@@H](OC)CN1c1cc(-c2ccccc2Cl)c(N(C)C(=O)C(C)(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide?
The InChIKey is NBVJDXUVAJKVDC-FCHUYYIVSA-N. The full InChI is InChI=1S/C31H32ClF6N3O3/c1-29(2,18-10-19(30(33,34)35)12-20(11-18)31(36,37)38)28(42)40(3)26-15-39-27(14-24(26)23-8-6-7-9-25(23)32)41-16-22(44-5)13-21(41)17-43-4/h6-12,14-15,21-22H,13,16-17H2,1-5H3/t21-,22+/m0/s1.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide?
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide has a molecular weight of 644.06 g/mol, XLogP of 7.62, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide is sourced from PubChem (CID 46889697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).