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

C29H28ClF6N3O2 — CID 46889693

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide
SMILESCN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(N2CCC[C@H]2CO)cc1-c1ccccc1Cl
InChIInChI=1S/C29H28ClF6N3O2/c1-27(2,17-11-18(28(31,32)33)13-19(12-17)29(34,35)36)26(41)38(3)24-15-37-25(39-10-6-7-20(39)16-40)14-22(24)21-8-4-5-9-23(21)30/h4-5,8-9,11-15,20,40H,6-7,10,16H2,1-3H3/t20-/m0/s1
InChIKeyXDFFVHQCALIXPH-FQEVSTJZSA-N
MW600.00 g/mol
LogP7.34
Rot. Bonds6

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

2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide (PubChem CID 46889693) has the molecular formula C29H28ClF6N3O2 and a molecular weight of 600.00 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide
PubChem CID46889693
Molecular FormulaC29H28ClF6N3O2
Molecular Weight600.00 g/mol
Exact Mass599.18
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide
SMILESCN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(N2CCC[C@H]2CO)cc1-c1ccccc1Cl
InChIInChI=1S/C29H28ClF6N3O2/c1-27(2,17-11-18(28(31,32)33)13-19(12-17)29(34,35)36)26(41)38(3)24-15-37-25(39-10-6-7-20(39)16-40)14-22(24)21-8-4-5-9-23(21)30/h4-5,8-9,11-15,20,40H,6-7,10,16H2,1-3H3/t20-/m0/s1
InChIKeyXDFFVHQCALIXPH-FQEVSTJZSA-N
XLogP7.34
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.00
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide (CID 46889693) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(2S)-2-(hydroxymethyl)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)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide is CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(N2CCC[C@H]2CO)cc1-c1ccccc1Cl.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide?
The InChIKey is XDFFVHQCALIXPH-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H28ClF6N3O2/c1-27(2,17-11-18(28(31,32)33)13-19(12-17)29(34,35)36)26(41)38(3)24-15-37-25(39-10-6-7-20(39)16-40)14-22(24)21-8-4-5-9-23(21)30/h4-5,8-9,11-15,20,40H,6-7,10,16H2,1-3H3/t20-/m0/s1.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide?
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide has a molecular weight of 600.00 g/mol, XLogP of 7.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide is sourced from PubChem (CID 46889693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).