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

C30H30ClF6N3O2 — CID 87304217

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(2-hydroxycyclohexyl)amino]-3-pyridinyl]-N,2-dimethylpropanamide
SMILESCN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(NC2CCCCC2O)cc1-c1ccccc1Cl
InChIInChI=1S/C30H30ClF6N3O2/c1-28(2,17-12-18(29(32,33)34)14-19(13-17)30(35,36)37)27(42)40(3)24-16-38-26(39-23-10-6-7-11-25(23)41)15-21(24)20-8-4-5-9-22(20)31/h4-5,8-9,12-16,23,25,41H,6-7,10-11H2,1-3H3,(H,38,39)
InChIKeySIKYFWSVCGTZCX-UHFFFAOYSA-N
MW614.03 g/mol
LogP8.10
Rot. Bonds6

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

2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(2-hydroxycyclohexyl)amino]-3-pyridinyl]-N,2-dimethylpropanamide (PubChem CID 87304217) has the molecular formula C30H30ClF6N3O2 and a molecular weight of 614.03 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(2-hydroxycyclohexyl)amino]-3-pyridinyl]-N,2-dimethylpropanamide.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(2-hydroxycyclohexyl)amino]-3-pyridinyl]-N,2-dimethylpropanamide
PubChem CID87304217
Molecular FormulaC30H30ClF6N3O2
Molecular Weight614.03 g/mol
Exact Mass613.19
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(2-hydroxycyclohexyl)amino]-3-pyridinyl]-N,2-dimethylpropanamide
SMILESCN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(NC2CCCCC2O)cc1-c1ccccc1Cl
InChIInChI=1S/C30H30ClF6N3O2/c1-28(2,17-12-18(29(32,33)34)14-19(13-17)30(35,36)37)27(42)40(3)24-16-38-26(39-23-10-6-7-11-25(23)41)15-21(24)20-8-4-5-9-22(20)31/h4-5,8-9,12-16,23,25,41H,6-7,10-11H2,1-3H3,(H,38,39)
InChIKeySIKYFWSVCGTZCX-UHFFFAOYSA-N
XLogP8.10
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.03
LogP ≤ 58.10
H-Bond Donors ≤ 52
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-[(2-hydroxycyclohexyl)amino]-3-pyridinyl]-N,2-dimethylpropanamide?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(2-hydroxycyclohexyl)amino]-3-pyridinyl]-N,2-dimethylpropanamide (CID 87304217) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(2-hydroxycyclohexyl)amino]-3-pyridinyl]-N,2-dimethylpropanamide.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(2-hydroxycyclohexyl)amino]-3-pyridinyl]-N,2-dimethylpropanamide?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(2-hydroxycyclohexyl)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(NC2CCCCC2O)cc1-c1ccccc1Cl.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(2-hydroxycyclohexyl)amino]-3-pyridinyl]-N,2-dimethylpropanamide?
The InChIKey is SIKYFWSVCGTZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClF6N3O2/c1-28(2,17-12-18(29(32,33)34)14-19(13-17)30(35,36)37)27(42)40(3)24-16-38-26(39-23-10-6-7-11-25(23)41)15-21(24)20-8-4-5-9-22(20)31/h4-5,8-9,12-16,23,25,41H,6-7,10-11H2,1-3H3,(H,38,39).
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(2-hydroxycyclohexyl)amino]-3-pyridinyl]-N,2-dimethylpropanamide?
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(2-hydroxycyclohexyl)amino]-3-pyridinyl]-N,2-dimethylpropanamide has a molecular weight of 614.03 g/mol, XLogP of 8.10, 6 rotatable bonds, 2 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-[(2-hydroxycyclohexyl)amino]-3-pyridinyl]-N,2-dimethylpropanamide is sourced from PubChem (CID 87304217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).