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

C29H28ClF6N3O3 — CID 46889698

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(2R,3S)-3-hydroxy-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(N2CC[C@H](O)[C@H]2CO)cc1-c1ccccc1Cl
InChIInChI=1S/C29H28ClF6N3O3/c1-27(2,16-10-17(28(31,32)33)12-18(11-16)29(34,35)36)26(42)38(3)22-14-37-25(39-9-8-24(41)23(39)15-40)13-20(22)19-6-4-5-7-21(19)30/h4-7,10-14,23-24,40-41H,8-9,15H2,1-3H3/t23-,24+/m1/s1
InChIKeyHATNRBQJMSRMEP-RPWUZVMVSA-N
MW616.00 g/mol
LogP6.31
Rot. Bonds6

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

2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(2R,3S)-3-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide (PubChem CID 46889698) has the molecular formula C29H28ClF6N3O3 and a molecular weight of 616.00 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(2R,3S)-3-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(2R,3S)-3-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide
PubChem CID46889698
Molecular FormulaC29H28ClF6N3O3
Molecular Weight616.00 g/mol
Exact Mass615.17
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(2R,3S)-3-hydroxy-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(N2CC[C@H](O)[C@H]2CO)cc1-c1ccccc1Cl
InChIInChI=1S/C29H28ClF6N3O3/c1-27(2,16-10-17(28(31,32)33)12-18(11-16)29(34,35)36)26(42)38(3)22-14-37-25(39-9-8-24(41)23(39)15-40)13-20(22)19-6-4-5-7-21(19)30/h4-7,10-14,23-24,40-41H,8-9,15H2,1-3H3/t23-,24+/m1/s1
InChIKeyHATNRBQJMSRMEP-RPWUZVMVSA-N
XLogP6.31
TPSA76.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.00
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(2R,3S)-3-hydroxy-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-[(2R,3S)-3-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide (CID 46889698) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(2R,3S)-3-hydroxy-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-[(2R,3S)-3-hydroxy-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-[(2R,3S)-3-hydroxy-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(N2CC[C@H](O)[C@H]2CO)cc1-c1ccccc1Cl.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(2R,3S)-3-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide?
The InChIKey is HATNRBQJMSRMEP-RPWUZVMVSA-N. The full InChI is InChI=1S/C29H28ClF6N3O3/c1-27(2,16-10-17(28(31,32)33)12-18(11-16)29(34,35)36)26(42)38(3)22-14-37-25(39-9-8-24(41)23(39)15-40)13-20(22)19-6-4-5-7-21(19)30/h4-7,10-14,23-24,40-41H,8-9,15H2,1-3H3/t23-,24+/m1/s1.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(2R,3S)-3-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide?
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(2R,3S)-3-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide has a molecular weight of 616.00 g/mol, XLogP of 6.31, 6 rotatable bonds, 2 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-[(2R,3S)-3-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide is sourced from PubChem (CID 46889698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).