6-(chloromethyl)-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide

C32H29ClF3N5O2 — CID 66586774

IUPAC6-(chloromethyl)-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)c1ccnc(-c2cc(N3CCCCC3)ccc2NC(=O)c2cccc(CCl)n2)c1
InChIInChI=1S/C32H29ClF3N5O2/c33-19-24-8-5-9-28(39-24)31(43)40-27-11-10-25(41-14-2-1-3-15-41)18-26(27)29-17-22(12-13-37-29)30(42)38-20-21-6-4-7-23(16-21)32(34,35)36/h4-13,16-18H,1-3,14-15,19-20H2,(H,38,42)(H,40,43)
InChIKeyOEHDUFQEUJWASE-UHFFFAOYSA-N
MW608.06 g/mol
LogP7.07
Rot. Bonds8

About 6-(chloromethyl)-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide

6-(chloromethyl)-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide (PubChem CID 66586774) has the molecular formula C32H29ClF3N5O2 and a molecular weight of 608.06 g/mol. Its IUPAC name is 6-(chloromethyl)-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-(chloromethyl)-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide
PubChem CID66586774
Molecular FormulaC32H29ClF3N5O2
Molecular Weight608.06 g/mol
Exact Mass607.20
IUPAC Name6-(chloromethyl)-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)c1ccnc(-c2cc(N3CCCCC3)ccc2NC(=O)c2cccc(CCl)n2)c1
InChIInChI=1S/C32H29ClF3N5O2/c33-19-24-8-5-9-28(39-24)31(43)40-27-11-10-25(41-14-2-1-3-15-41)18-26(27)29-17-22(12-13-37-29)30(42)38-20-21-6-4-7-23(16-21)32(34,35)36/h4-13,16-18H,1-3,14-15,19-20H2,(H,38,42)(H,40,43)
InChIKeyOEHDUFQEUJWASE-UHFFFAOYSA-N
XLogP7.07
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.06
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide?
The IUPAC name of 6-(chloromethyl)-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide (CID 66586774) is 6-(chloromethyl)-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 6-(chloromethyl)-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide?
The canonical SMILES for 6-(chloromethyl)-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide is O=C(NCc1cccc(C(F)(F)F)c1)c1ccnc(-c2cc(N3CCCCC3)ccc2NC(=O)c2cccc(CCl)n2)c1.
What is the InChIKey of 6-(chloromethyl)-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide?
The InChIKey is OEHDUFQEUJWASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClF3N5O2/c33-19-24-8-5-9-28(39-24)31(43)40-27-11-10-25(41-14-2-1-3-15-41)18-26(27)29-17-22(12-13-37-29)30(42)38-20-21-6-4-7-23(16-21)32(34,35)36/h4-13,16-18H,1-3,14-15,19-20H2,(H,38,42)(H,40,43).
What are the key properties of 6-(chloromethyl)-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide?
6-(chloromethyl)-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide has a molecular weight of 608.06 g/mol, XLogP of 7.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 66586774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).