N-[1-(6-chloro-3-pyridinyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-3-phenylpropanamide

C24H22ClF3N2O2 — CID 22261855

IUPACN-[1-(6-chloro-3-pyridinyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)NC(Cc1ccc(C(F)(F)F)cc1)C(O)c1ccc(Cl)nc1
InChIInChI=1S/C24H22ClF3N2O2/c25-21-12-9-18(15-29-21)23(32)20(14-17-6-10-19(11-7-17)24(26,27)28)30-22(31)13-8-16-4-2-1-3-5-16/h1-7,9-12,15,20,23,32H,8,13-14H2,(H,30,31)
InChIKeyLODASDKNCBTUNB-UHFFFAOYSA-N
MW462.90 g/mol
LogP5.15
Rot. Bonds8

About N-[1-(6-chloro-3-pyridinyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-3-phenylpropanamide

N-[1-(6-chloro-3-pyridinyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-3-phenylpropanamide (PubChem CID 22261855) has the molecular formula C24H22ClF3N2O2 and a molecular weight of 462.90 g/mol. Its IUPAC name is N-[1-(6-chloro-3-pyridinyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[1-(6-chloro-3-pyridinyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-3-phenylpropanamide
PubChem CID22261855
Molecular FormulaC24H22ClF3N2O2
Molecular Weight462.90 g/mol
Exact Mass462.13
IUPAC NameN-[1-(6-chloro-3-pyridinyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)NC(Cc1ccc(C(F)(F)F)cc1)C(O)c1ccc(Cl)nc1
InChIInChI=1S/C24H22ClF3N2O2/c25-21-12-9-18(15-29-21)23(32)20(14-17-6-10-19(11-7-17)24(26,27)28)30-22(31)13-8-16-4-2-1-3-5-16/h1-7,9-12,15,20,23,32H,8,13-14H2,(H,30,31)
InChIKeyLODASDKNCBTUNB-UHFFFAOYSA-N
XLogP5.15
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.90
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(6-chloro-3-pyridinyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-3-phenylpropanamide?
The IUPAC name of N-[1-(6-chloro-3-pyridinyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-3-phenylpropanamide (CID 22261855) is N-[1-(6-chloro-3-pyridinyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-3-phenylpropanamide.
What is the SMILES notation for N-[1-(6-chloro-3-pyridinyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-3-phenylpropanamide?
The canonical SMILES for N-[1-(6-chloro-3-pyridinyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-3-phenylpropanamide is O=C(CCc1ccccc1)NC(Cc1ccc(C(F)(F)F)cc1)C(O)c1ccc(Cl)nc1.
What is the InChIKey of N-[1-(6-chloro-3-pyridinyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-3-phenylpropanamide?
The InChIKey is LODASDKNCBTUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N2O2/c25-21-12-9-18(15-29-21)23(32)20(14-17-6-10-19(11-7-17)24(26,27)28)30-22(31)13-8-16-4-2-1-3-5-16/h1-7,9-12,15,20,23,32H,8,13-14H2,(H,30,31).
What are the key properties of N-[1-(6-chloro-3-pyridinyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-3-phenylpropanamide?
N-[1-(6-chloro-3-pyridinyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-3-phenylpropanamide has a molecular weight of 462.90 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-chloro-3-pyridinyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 22261855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).