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

C28H26ClF6N3O2 — CID 46889690

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(3S)-3-hydroxypyrrolidin-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)C2)cc1-c1ccccc1Cl
InChIInChI=1S/C28H26ClF6N3O2/c1-26(2,16-10-17(27(30,31)32)12-18(11-16)28(33,34)35)25(40)37(3)23-14-36-24(38-9-8-19(39)15-38)13-21(23)20-6-4-5-7-22(20)29/h4-7,10-14,19,39H,8-9,15H2,1-3H3/t19-/m0/s1
InChIKeyCYDMWSSMUBQXRD-IBGZPJMESA-N
MW585.98 g/mol
LogP6.95
Rot. Bonds5

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

2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide (PubChem CID 46889690) has the molecular formula C28H26ClF6N3O2 and a molecular weight of 585.98 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide
PubChem CID46889690
Molecular FormulaC28H26ClF6N3O2
Molecular Weight585.98 g/mol
Exact Mass585.16
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(3S)-3-hydroxypyrrolidin-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)C2)cc1-c1ccccc1Cl
InChIInChI=1S/C28H26ClF6N3O2/c1-26(2,16-10-17(27(30,31)32)12-18(11-16)28(33,34)35)25(40)37(3)23-14-36-24(38-9-8-19(39)15-38)13-21(23)20-6-4-5-7-22(20)29/h4-7,10-14,19,39H,8-9,15H2,1-3H3/t19-/m0/s1
InChIKeyCYDMWSSMUBQXRD-IBGZPJMESA-N
XLogP6.95
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.98
LogP ≤ 56.95
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-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide (CID 46889690) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(3S)-3-hydroxypyrrolidin-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)C2)cc1-c1ccccc1Cl.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide?
The InChIKey is CYDMWSSMUBQXRD-IBGZPJMESA-N. The full InChI is InChI=1S/C28H26ClF6N3O2/c1-26(2,16-10-17(27(30,31)32)12-18(11-16)28(33,34)35)25(40)37(3)23-14-36-24(38-9-8-19(39)15-38)13-21(23)20-6-4-5-7-22(20)29/h4-7,10-14,19,39H,8-9,15H2,1-3H3/t19-/m0/s1.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide?
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide has a molecular weight of 585.98 g/mol, XLogP of 6.95, 5 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-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide is sourced from PubChem (CID 46889690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).