N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]azetidine-1-carboxamide

C24H26F6N4O — CID 23140257

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]azetidine-1-carboxamide
SMILESCc1ccc(CN2CCN(C3CN(C(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)C3)CC2)cc1
InChIInChI=1S/C24H26F6N4O/c1-16-2-4-17(5-3-16)13-32-6-8-33(9-7-32)21-14-34(15-21)22(35)31-20-11-18(23(25,26)27)10-19(12-20)24(28,29)30/h2-5,10-12,21H,6-9,13-15H2,1H3,(H,31,35)
InChIKeyOLDDPHUSSIQWGJ-UHFFFAOYSA-N
MW500.49 g/mol
LogP5.07
Rot. Bonds4

About N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]azetidine-1-carboxamide

N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]azetidine-1-carboxamide (PubChem CID 23140257) has the molecular formula C24H26F6N4O and a molecular weight of 500.49 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]azetidine-1-carboxamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]azetidine-1-carboxamide
PubChem CID23140257
Molecular FormulaC24H26F6N4O
Molecular Weight500.49 g/mol
Exact Mass500.20
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]azetidine-1-carboxamide
SMILESCc1ccc(CN2CCN(C3CN(C(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)C3)CC2)cc1
InChIInChI=1S/C24H26F6N4O/c1-16-2-4-17(5-3-16)13-32-6-8-33(9-7-32)21-14-34(15-21)22(35)31-20-11-18(23(25,26)27)10-19(12-20)24(28,29)30/h2-5,10-12,21H,6-9,13-15H2,1H3,(H,31,35)
InChIKeyOLDDPHUSSIQWGJ-UHFFFAOYSA-N
XLogP5.07
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.49
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]azetidine-1-carboxamide
CID 23140078
N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]azetidine-1-carboxamide
CID 23140652
2-[4-[1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]azetidin-3-yl]piperazin-1-yl]acetic acid
CID 23140177
N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetamide
CID 112801308
4-[(4-methylphenyl)methyl]-N-(2,4,6-trimethylphenyl)piperazine-1-carboxamide
CID 113107050
4-benzyl-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 5260669
4-[(4-methylphenyl)methyl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
CID 113107087
2-(4-benzyl-1,4-diazepan-1-yl)-N-[3,5-bis(trifluoromethyl)phenyl]acetamide
CID 16608496
N-[3,5-bis(trifluoromethyl)phenyl]-4-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperazine-1-carboxamide
CID 142744624
4-[(4-chlorophenyl)methyl]-N-(3,5-dimethylphenyl)piperazine-1-carboxamide
CID 113107874
N-(3,5-ditert-butylphenyl)-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide
CID 171093259
N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-phenylethyl)piperazine-1-carboxamide
CID 3810723

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]azetidine-1-carboxamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]azetidine-1-carboxamide (CID 23140257) is N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]azetidine-1-carboxamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]azetidine-1-carboxamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]azetidine-1-carboxamide is Cc1ccc(CN2CCN(C3CN(C(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)C3)CC2)cc1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]azetidine-1-carboxamide?
The InChIKey is OLDDPHUSSIQWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F6N4O/c1-16-2-4-17(5-3-16)13-32-6-8-33(9-7-32)21-14-34(15-21)22(35)31-20-11-18(23(25,26)27)10-19(12-20)24(28,29)30/h2-5,10-12,21H,6-9,13-15H2,1H3,(H,31,35).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]azetidine-1-carboxamide?
N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]azetidine-1-carboxamide has a molecular weight of 500.49 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]azetidine-1-carboxamide is sourced from PubChem (CID 23140257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).