N-[(3S,4R)-1-(2-methylindazole-6-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide

C28H25F3N4O3 — CID 134279061

IUPACN-[(3S,4R)-1-(2-methylindazole-6-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide
SMILESCn1cc2ccc(C(=O)N3CC[C@@H](NC(=O)c4ccccc4OC(F)(F)F)[C@@H](c4ccccc4)C3)cc2n1
InChIInChI=1S/C28H25F3N4O3/c1-34-16-20-12-11-19(15-24(20)33-34)27(37)35-14-13-23(22(17-35)18-7-3-2-4-8-18)32-26(36)21-9-5-6-10-25(21)38-28(29,30)31/h2-12,15-16,22-23H,13-14,17H2,1H3,(H,32,36)/t22-,23-/m1/s1
InChIKeyWKZIDQOZAHVQMQ-DHIUTWEWSA-N
MW522.53 g/mol
LogP4.90
Rot. Bonds5

About N-[(3S,4R)-1-(2-methylindazole-6-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide

N-[(3S,4R)-1-(2-methylindazole-6-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide (PubChem CID 134279061) has the molecular formula C28H25F3N4O3 and a molecular weight of 522.53 g/mol. Its IUPAC name is N-[(3S,4R)-1-(2-methylindazole-6-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-(2-methylindazole-6-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide
PubChem CID134279061
Molecular FormulaC28H25F3N4O3
Molecular Weight522.53 g/mol
Exact Mass522.19
IUPAC NameN-[(3S,4R)-1-(2-methylindazole-6-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide
SMILESCn1cc2ccc(C(=O)N3CC[C@@H](NC(=O)c4ccccc4OC(F)(F)F)[C@@H](c4ccccc4)C3)cc2n1
InChIInChI=1S/C28H25F3N4O3/c1-34-16-20-12-11-19(15-24(20)33-34)27(37)35-14-13-23(22(17-35)18-7-3-2-4-8-18)32-26(36)21-9-5-6-10-25(21)38-28(29,30)31/h2-12,15-16,22-23H,13-14,17H2,1H3,(H,32,36)/t22-,23-/m1/s1
InChIKeyWKZIDQOZAHVQMQ-DHIUTWEWSA-N
XLogP4.90
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.53
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-(2-methylindazole-6-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide?
The IUPAC name of N-[(3S,4R)-1-(2-methylindazole-6-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide (CID 134279061) is N-[(3S,4R)-1-(2-methylindazole-6-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[(3S,4R)-1-(2-methylindazole-6-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[(3S,4R)-1-(2-methylindazole-6-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide is Cn1cc2ccc(C(=O)N3CC[C@@H](NC(=O)c4ccccc4OC(F)(F)F)[C@@H](c4ccccc4)C3)cc2n1.
What is the InChIKey of N-[(3S,4R)-1-(2-methylindazole-6-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide?
The InChIKey is WKZIDQOZAHVQMQ-DHIUTWEWSA-N. The full InChI is InChI=1S/C28H25F3N4O3/c1-34-16-20-12-11-19(15-24(20)33-34)27(37)35-14-13-23(22(17-35)18-7-3-2-4-8-18)32-26(36)21-9-5-6-10-25(21)38-28(29,30)31/h2-12,15-16,22-23H,13-14,17H2,1H3,(H,32,36)/t22-,23-/m1/s1.
What are the key properties of N-[(3S,4R)-1-(2-methylindazole-6-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide?
N-[(3S,4R)-1-(2-methylindazole-6-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide has a molecular weight of 522.53 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-(2-methylindazole-6-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide is sourced from PubChem (CID 134279061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).