2-chloro-4-methyl-N-[3-[4-[(4-methyl-3-pyridinyl)methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide

C29H34ClF3N6O — CID 75037548

IUPAC2-chloro-4-methyl-N-[3-[4-[(4-methyl-3-pyridinyl)methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
SMILESCc1ccncc1CN(c1ccc(C(F)(F)F)nc1)C1CCN(C(C)CCNC(=O)c2c(C)ccnc2Cl)CC1
InChIInChI=1S/C29H34ClF3N6O/c1-19-6-11-34-16-22(19)18-39(24-4-5-25(37-17-24)29(31,32)33)23-9-14-38(15-10-23)21(3)8-13-36-28(40)26-20(2)7-12-35-27(26)30/h4-7,11-12,16-17,21,23H,8-10,13-15,18H2,1-3H3,(H,36,40)
InChIKeyZOVFNHWCGZJNCP-UHFFFAOYSA-N
MW575.08 g/mol
LogP5.84
Rot. Bonds9

About 2-chloro-4-methyl-N-[3-[4-[(4-methyl-3-pyridinyl)methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide

2-chloro-4-methyl-N-[3-[4-[(4-methyl-3-pyridinyl)methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide (PubChem CID 75037548) has the molecular formula C29H34ClF3N6O and a molecular weight of 575.08 g/mol. Its IUPAC name is 2-chloro-4-methyl-N-[3-[4-[(4-methyl-3-pyridinyl)methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-4-methyl-N-[3-[4-[(4-methyl-3-pyridinyl)methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
PubChem CID75037548
Molecular FormulaC29H34ClF3N6O
Molecular Weight575.08 g/mol
Exact Mass574.24
IUPAC Name2-chloro-4-methyl-N-[3-[4-[(4-methyl-3-pyridinyl)methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
SMILESCc1ccncc1CN(c1ccc(C(F)(F)F)nc1)C1CCN(C(C)CCNC(=O)c2c(C)ccnc2Cl)CC1
InChIInChI=1S/C29H34ClF3N6O/c1-19-6-11-34-16-22(19)18-39(24-4-5-25(37-17-24)29(31,32)33)23-9-14-38(15-10-23)21(3)8-13-36-28(40)26-20(2)7-12-35-27(26)30/h4-7,11-12,16-17,21,23H,8-10,13-15,18H2,1-3H3,(H,36,40)
InChIKeyZOVFNHWCGZJNCP-UHFFFAOYSA-N
XLogP5.84
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.08
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-chloro-4-methyl-N-[3-[4-[(4-methyl-3-pyridinyl)methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-4-methyl-N-[3-[4-[(4-methyl-3-pyridinyl)methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide (CID 75037548) is 2-chloro-4-methyl-N-[3-[4-[(4-methyl-3-pyridinyl)methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-4-methyl-N-[3-[4-[(4-methyl-3-pyridinyl)methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-4-methyl-N-[3-[4-[(4-methyl-3-pyridinyl)methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide is Cc1ccncc1CN(c1ccc(C(F)(F)F)nc1)C1CCN(C(C)CCNC(=O)c2c(C)ccnc2Cl)CC1.
What is the InChIKey of 2-chloro-4-methyl-N-[3-[4-[(4-methyl-3-pyridinyl)methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The InChIKey is ZOVFNHWCGZJNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClF3N6O/c1-19-6-11-34-16-22(19)18-39(24-4-5-25(37-17-24)29(31,32)33)23-9-14-38(15-10-23)21(3)8-13-36-28(40)26-20(2)7-12-35-27(26)30/h4-7,11-12,16-17,21,23H,8-10,13-15,18H2,1-3H3,(H,36,40).
What are the key properties of 2-chloro-4-methyl-N-[3-[4-[(4-methyl-3-pyridinyl)methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
2-chloro-4-methyl-N-[3-[4-[(4-methyl-3-pyridinyl)methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide has a molecular weight of 575.08 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methyl-N-[3-[4-[(4-methyl-3-pyridinyl)methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide is sourced from PubChem (CID 75037548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).