N,N-dimethyl-2,2-diphenyl-4-[4-phenyl-4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butanamide;methane

C32H39N5O — CID 160557424

IUPACN,N-dimethyl-2,2-diphenyl-4-[4-phenyl-4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butanamide;methane
SMILESC.CN(C)C(=O)C(CCN1CCC(c2ccccc2)(c2ncn[nH]2)CC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H35N5O.CH4/c1-35(2)29(37)31(26-14-8-4-9-15-26,27-16-10-5-11-17-27)20-23-36-21-18-30(19-22-36,28-32-24-33-34-28)25-12-6-3-7-13-25;/h3-17,24H,18-23H2,1-2H3,(H,32,33,34);1H4
InChIKeyQYWDVKSZCLFZMQ-UHFFFAOYSA-N
MW509.70 g/mol
LogP5.29
Rot. Bonds8

About N,N-dimethyl-2,2-diphenyl-4-[4-phenyl-4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butanamide;methane

N,N-dimethyl-2,2-diphenyl-4-[4-phenyl-4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butanamide;methane (PubChem CID 160557424) has the molecular formula C32H39N5O and a molecular weight of 509.70 g/mol. Its IUPAC name is N,N-dimethyl-2,2-diphenyl-4-[4-phenyl-4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butanamide;methane.

Molecular Properties

Compound NameN,N-dimethyl-2,2-diphenyl-4-[4-phenyl-4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butanamide;methane
PubChem CID160557424
Molecular FormulaC32H39N5O
Molecular Weight509.70 g/mol
Exact Mass509.32
IUPAC NameN,N-dimethyl-2,2-diphenyl-4-[4-phenyl-4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butanamide;methane
SMILESC.CN(C)C(=O)C(CCN1CCC(c2ccccc2)(c2ncn[nH]2)CC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H35N5O.CH4/c1-35(2)29(37)31(26-14-8-4-9-15-26,27-16-10-5-11-17-27)20-23-36-21-18-30(19-22-36,28-32-24-33-34-28)25-12-6-3-7-13-25;/h3-17,24H,18-23H2,1-2H3,(H,32,33,34);1H4
InChIKeyQYWDVKSZCLFZMQ-UHFFFAOYSA-N
XLogP5.29
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.70
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2,2-diphenyl-4-[4-phenyl-4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butanamide;methane?
The IUPAC name of N,N-dimethyl-2,2-diphenyl-4-[4-phenyl-4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butanamide;methane (CID 160557424) is N,N-dimethyl-2,2-diphenyl-4-[4-phenyl-4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butanamide;methane.
What is the SMILES notation for N,N-dimethyl-2,2-diphenyl-4-[4-phenyl-4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butanamide;methane?
The canonical SMILES for N,N-dimethyl-2,2-diphenyl-4-[4-phenyl-4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butanamide;methane is C.CN(C)C(=O)C(CCN1CCC(c2ccccc2)(c2ncn[nH]2)CC1)(c1ccccc1)c1ccccc1.
What is the InChIKey of N,N-dimethyl-2,2-diphenyl-4-[4-phenyl-4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butanamide;methane?
The InChIKey is QYWDVKSZCLFZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O.CH4/c1-35(2)29(37)31(26-14-8-4-9-15-26,27-16-10-5-11-17-27)20-23-36-21-18-30(19-22-36,28-32-24-33-34-28)25-12-6-3-7-13-25;/h3-17,24H,18-23H2,1-2H3,(H,32,33,34);1H4.
What are the key properties of N,N-dimethyl-2,2-diphenyl-4-[4-phenyl-4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butanamide;methane?
N,N-dimethyl-2,2-diphenyl-4-[4-phenyl-4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butanamide;methane has a molecular weight of 509.70 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2,2-diphenyl-4-[4-phenyl-4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butanamide;methane is sourced from PubChem (CID 160557424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).