(3R)-N-[5-chloro-4-[3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]benzotriazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide

C27H29ClFN7O — CID 90413612

About (3R)-N-[5-chloro-4-[3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]benzotriazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide

(3R)-N-[5-chloro-4-[3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]benzotriazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide (PubChem CID 90413612) has the molecular formula C27H29ClFN7O and a molecular weight of 522.03 g/mol. Its IUPAC name is (3R)-N-[5-chloro-4-[3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]benzotriazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[5-chloro-4-[3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]benzotriazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide
• PubChem CID: 90413612
• Molecular Formula: C27H29ClFN7O
• Molecular Weight: 522.03 g/mol
• Exact Mass: 521.21
• IUPAC Name: (3R)-N-[5-chloro-4-[3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]benzotriazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide
• SMILES: CN(C)C(Cn1nnc2ccc(-c3cc(NC(=O)[C@@H]4CCCNC4)ncc3Cl)cc21)c1cccc(F)c1
• InChI: InChI=1S/C27H29ClFN7O/c1-35(2)25(18-5-3-7-20(29)11-18)16-36-24-12-17(8-9-23(24)33-34-36)21-13-26(31-15-22(21)28)32-27(37)19-6-4-10-30-14-19/h3,5,7-9,11-13,15,19,25,30H,4,6,10,14,16H2,1-2H3,(H,31,32,37)/t19-,25?/m1/s1
• InChIKey: WRCVSFNEKAFUEH-OEPVSBQMSA-N
• XLogP: 4.53
• TPSA: 87.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.03
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[5-chloro-4-[3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]benzotriazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide?

The IUPAC name of (3R)-N-[5-chloro-4-[3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]benzotriazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide (CID 90413612) is (3R)-N-[5-chloro-4-[3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]benzotriazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide.

What is the SMILES notation for (3R)-N-[5-chloro-4-[3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]benzotriazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide?

The canonical SMILES for (3R)-N-[5-chloro-4-[3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]benzotriazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide is CN(C)C(Cn1nnc2ccc(-c3cc(NC(=O)[C@@H]4CCCNC4)ncc3Cl)cc21)c1cccc(F)c1.

What is the InChIKey of (3R)-N-[5-chloro-4-[3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]benzotriazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide?

The InChIKey is WRCVSFNEKAFUEH-OEPVSBQMSA-N. The full InChI is InChI=1S/C27H29ClFN7O/c1-35(2)25(18-5-3-7-20(29)11-18)16-36-24-12-17(8-9-23(24)33-34-36)21-13-26(31-15-22(21)28)32-27(37)19-6-4-10-30-14-19/h3,5,7-9,11-13,15,19,25,30H,4,6,10,14,16H2,1-2H3,(H,31,32,37)/t19-,25?/m1/s1.

What are the key properties of (3R)-N-[5-chloro-4-[3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]benzotriazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide?

(3R)-N-[5-chloro-4-[3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]benzotriazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide has a molecular weight of 522.03 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[5-chloro-4-[3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]benzotriazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide is sourced from PubChem (CID 90413612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).