2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[2-hydroxyethyl(3-hydroxypropyl)amino]-3-pyridinyl]-N,2-dimethylpropanamide

C29H30ClF6N3O3 — CID 46889667

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[2-hydroxyethyl(3-hydroxypropyl)amino]-3-pyridinyl]-N,2-dimethylpropanamide
SMILESCN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(N(CCO)CCCO)cc1-c1ccccc1Cl
InChIInChI=1S/C29H30ClF6N3O3/c1-27(2,18-13-19(28(31,32)33)15-20(14-18)29(34,35)36)26(42)38(3)24-17-37-25(39(10-12-41)9-6-11-40)16-22(24)21-7-4-5-8-23(21)30/h4-5,7-8,13-17,40-41H,6,9-12H2,1-3H3
InChIKeyAEGNZBVDAJJKQJ-UHFFFAOYSA-N
MW618.02 g/mol
LogP6.56
Rot. Bonds10

About 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[2-hydroxyethyl(3-hydroxypropyl)amino]-3-pyridinyl]-N,2-dimethylpropanamide

2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[2-hydroxyethyl(3-hydroxypropyl)amino]-3-pyridinyl]-N,2-dimethylpropanamide (PubChem CID 46889667) has the molecular formula C29H30ClF6N3O3 and a molecular weight of 618.02 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[2-hydroxyethyl(3-hydroxypropyl)amino]-3-pyridinyl]-N,2-dimethylpropanamide.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[2-hydroxyethyl(3-hydroxypropyl)amino]-3-pyridinyl]-N,2-dimethylpropanamide
PubChem CID46889667
Molecular FormulaC29H30ClF6N3O3
Molecular Weight618.02 g/mol
Exact Mass617.19
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[2-hydroxyethyl(3-hydroxypropyl)amino]-3-pyridinyl]-N,2-dimethylpropanamide
SMILESCN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(N(CCO)CCCO)cc1-c1ccccc1Cl
InChIInChI=1S/C29H30ClF6N3O3/c1-27(2,18-13-19(28(31,32)33)15-20(14-18)29(34,35)36)26(42)38(3)24-17-37-25(39(10-12-41)9-6-11-40)16-22(24)21-7-4-5-8-23(21)30/h4-5,7-8,13-17,40-41H,6,9-12H2,1-3H3
InChIKeyAEGNZBVDAJJKQJ-UHFFFAOYSA-N
XLogP6.56
TPSA76.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.02
LogP ≤ 56.56
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-[2-hydroxyethyl(3-hydroxypropyl)amino]-3-pyridinyl]-N,2-dimethylpropanamide?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[2-hydroxyethyl(3-hydroxypropyl)amino]-3-pyridinyl]-N,2-dimethylpropanamide (CID 46889667) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[2-hydroxyethyl(3-hydroxypropyl)amino]-3-pyridinyl]-N,2-dimethylpropanamide.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[2-hydroxyethyl(3-hydroxypropyl)amino]-3-pyridinyl]-N,2-dimethylpropanamide?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[2-hydroxyethyl(3-hydroxypropyl)amino]-3-pyridinyl]-N,2-dimethylpropanamide is CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(N(CCO)CCCO)cc1-c1ccccc1Cl.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[2-hydroxyethyl(3-hydroxypropyl)amino]-3-pyridinyl]-N,2-dimethylpropanamide?
The InChIKey is AEGNZBVDAJJKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClF6N3O3/c1-27(2,18-13-19(28(31,32)33)15-20(14-18)29(34,35)36)26(42)38(3)24-17-37-25(39(10-12-41)9-6-11-40)16-22(24)21-7-4-5-8-23(21)30/h4-5,7-8,13-17,40-41H,6,9-12H2,1-3H3.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[2-hydroxyethyl(3-hydroxypropyl)amino]-3-pyridinyl]-N,2-dimethylpropanamide?
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[2-hydroxyethyl(3-hydroxypropyl)amino]-3-pyridinyl]-N,2-dimethylpropanamide has a molecular weight of 618.02 g/mol, XLogP of 6.56, 10 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-[2-hydroxyethyl(3-hydroxypropyl)amino]-3-pyridinyl]-N,2-dimethylpropanamide is sourced from PubChem (CID 46889667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).