N-[3-[4-[benzyl-[(2-methoxyphenyl)carbamoyl]amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide

C32H40ClN5O3 — CID 59458059

IUPACN-[3-[4-[benzyl-[(2-methoxyphenyl)carbamoyl]amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide
SMILESCOc1ccccc1NC(=O)N(Cc1ccccc1)C1CCN(C(C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1
InChIInChI=1S/C32H40ClN5O3/c1-22-20-29(33)35-24(3)30(22)31(39)34-17-14-23(2)37-18-15-26(16-19-37)38(21-25-10-6-5-7-11-25)32(40)36-27-12-8-9-13-28(27)41-4/h5-13,20,23,26H,14-19,21H2,1-4H3,(H,34,39)(H,36,40)
InChIKeyQGCASXHKIPXQHO-UHFFFAOYSA-N
MW578.16 g/mol
LogP6.07
Rot. Bonds10

About N-[3-[4-[benzyl-[(2-methoxyphenyl)carbamoyl]amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide

N-[3-[4-[benzyl-[(2-methoxyphenyl)carbamoyl]amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide (PubChem CID 59458059) has the molecular formula C32H40ClN5O3 and a molecular weight of 578.16 g/mol. Its IUPAC name is N-[3-[4-[benzyl-[(2-methoxyphenyl)carbamoyl]amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[benzyl-[(2-methoxyphenyl)carbamoyl]amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide
PubChem CID59458059
Molecular FormulaC32H40ClN5O3
Molecular Weight578.16 g/mol
Exact Mass577.28
IUPAC NameN-[3-[4-[benzyl-[(2-methoxyphenyl)carbamoyl]amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide
SMILESCOc1ccccc1NC(=O)N(Cc1ccccc1)C1CCN(C(C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1
InChIInChI=1S/C32H40ClN5O3/c1-22-20-29(33)35-24(3)30(22)31(39)34-17-14-23(2)37-18-15-26(16-19-37)38(21-25-10-6-5-7-11-25)32(40)36-27-12-8-9-13-28(27)41-4/h5-13,20,23,26H,14-19,21H2,1-4H3,(H,34,39)(H,36,40)
InChIKeyQGCASXHKIPXQHO-UHFFFAOYSA-N
XLogP6.07
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.16
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[3-[4-[benzyl-[(2-methoxyphenyl)carbamoyl]amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide?
The IUPAC name of N-[3-[4-[benzyl-[(2-methoxyphenyl)carbamoyl]amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide (CID 59458059) is N-[3-[4-[benzyl-[(2-methoxyphenyl)carbamoyl]amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide.
What is the SMILES notation for N-[3-[4-[benzyl-[(2-methoxyphenyl)carbamoyl]amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide?
The canonical SMILES for N-[3-[4-[benzyl-[(2-methoxyphenyl)carbamoyl]amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide is COc1ccccc1NC(=O)N(Cc1ccccc1)C1CCN(C(C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1.
What is the InChIKey of N-[3-[4-[benzyl-[(2-methoxyphenyl)carbamoyl]amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide?
The InChIKey is QGCASXHKIPXQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40ClN5O3/c1-22-20-29(33)35-24(3)30(22)31(39)34-17-14-23(2)37-18-15-26(16-19-37)38(21-25-10-6-5-7-11-25)32(40)36-27-12-8-9-13-28(27)41-4/h5-13,20,23,26H,14-19,21H2,1-4H3,(H,34,39)(H,36,40).
What are the key properties of N-[3-[4-[benzyl-[(2-methoxyphenyl)carbamoyl]amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide?
N-[3-[4-[benzyl-[(2-methoxyphenyl)carbamoyl]amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide has a molecular weight of 578.16 g/mol, XLogP of 6.07, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[benzyl-[(2-methoxyphenyl)carbamoyl]amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 59458059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).