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

C22H23F6N5O — CID 23140078

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]azetidine-1-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CC(N2CCN(Cc3ccncc3)CC2)C1
InChIInChI=1S/C22H23F6N5O/c23-21(24,25)16-9-17(22(26,27)28)11-18(10-16)30-20(34)33-13-19(14-33)32-7-5-31(6-8-32)12-15-1-3-29-4-2-15/h1-4,9-11,19H,5-8,12-14H2,(H,30,34)
InChIKeyAQVKRYHNNBLMBT-UHFFFAOYSA-N
MW487.45 g/mol
LogP4.15
Rot. Bonds4

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

N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]azetidine-1-carboxamide (PubChem CID 23140078) has the molecular formula C22H23F6N5O and a molecular weight of 487.45 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]azetidine-1-carboxamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]azetidine-1-carboxamide
PubChem CID23140078
Molecular FormulaC22H23F6N5O
Molecular Weight487.45 g/mol
Exact Mass487.18
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]azetidine-1-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CC(N2CCN(Cc3ccncc3)CC2)C1
InChIInChI=1S/C22H23F6N5O/c23-21(24,25)16-9-17(22(26,27)28)11-18(10-16)30-20(34)33-13-19(14-33)32-7-5-31(6-8-32)12-15-1-3-29-4-2-15/h1-4,9-11,19H,5-8,12-14H2,(H,30,34)
InChIKeyAQVKRYHNNBLMBT-UHFFFAOYSA-N
XLogP4.15
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.45
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]azetidine-1-carboxamide
CID 23140257
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
N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]azetidine-1-carboxamide
CID 23140652
N-(3,5-ditert-butylphenyl)-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide
CID 171093259
4-(pyridin-4-ylmethyl)-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide
CID 126774966
2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 171701512
N-[3,5-bis(trifluoromethyl)phenyl]-4-[3-(pyridin-4-ylmethoxy)pyrazin-2-yl]piperazine-1-carboxamide
CID 11756624
N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-phenylethyl)piperazine-1-carboxamide
CID 3810723
N-[3,5-bis(trifluoromethyl)phenyl]-4-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperazine-1-carboxamide
CID 142744624
4-benzyl-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 5260669
2-(4-benzyl-1,4-diazepan-1-yl)-N-[3,5-bis(trifluoromethyl)phenyl]acetamide
CID 16608496

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]azetidine-1-carboxamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]azetidine-1-carboxamide (CID 23140078) is N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]azetidine-1-carboxamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]azetidine-1-carboxamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]azetidine-1-carboxamide is O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CC(N2CCN(Cc3ccncc3)CC2)C1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]azetidine-1-carboxamide?
The InChIKey is AQVKRYHNNBLMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F6N5O/c23-21(24,25)16-9-17(22(26,27)28)11-18(10-16)30-20(34)33-13-19(14-33)32-7-5-31(6-8-32)12-15-1-3-29-4-2-15/h1-4,9-11,19H,5-8,12-14H2,(H,30,34).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]azetidine-1-carboxamide?
N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]azetidine-1-carboxamide has a molecular weight of 487.45 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]azetidine-1-carboxamide is sourced from PubChem (CID 23140078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).