3-(4-cyanophenyl)-N-[6-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]-4-methylbenzamide

C32H29F2N5O2 — CID 24774834

IUPAC3-(4-cyanophenyl)-N-[6-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(N3CCN(Cc4ccc(OC(F)F)cc4)CC3)nc2)cc1-c1ccc(C#N)cc1
InChIInChI=1S/C32H29F2N5O2/c1-22-2-7-26(18-29(22)25-8-3-23(19-35)4-9-25)31(40)37-27-10-13-30(36-20-27)39-16-14-38(15-17-39)21-24-5-11-28(12-6-24)41-32(33)34/h2-13,18,20,32H,14-17,21H2,1H3,(H,37,40)
InChIKeyYCCVYYUMGHIMQQ-UHFFFAOYSA-N
MW553.61 g/mol
LogP6.10
Rot. Bonds8

About 3-(4-cyanophenyl)-N-[6-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]-4-methylbenzamide

3-(4-cyanophenyl)-N-[6-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]-4-methylbenzamide (PubChem CID 24774834) has the molecular formula C32H29F2N5O2 and a molecular weight of 553.61 g/mol. Its IUPAC name is 3-(4-cyanophenyl)-N-[6-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-(4-cyanophenyl)-N-[6-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]-4-methylbenzamide
PubChem CID24774834
Molecular FormulaC32H29F2N5O2
Molecular Weight553.61 g/mol
Exact Mass553.23
IUPAC Name3-(4-cyanophenyl)-N-[6-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(N3CCN(Cc4ccc(OC(F)F)cc4)CC3)nc2)cc1-c1ccc(C#N)cc1
InChIInChI=1S/C32H29F2N5O2/c1-22-2-7-26(18-29(22)25-8-3-23(19-35)4-9-25)31(40)37-27-10-13-30(36-20-27)39-16-14-38(15-17-39)21-24-5-11-28(12-6-24)41-32(33)34/h2-13,18,20,32H,14-17,21H2,1H3,(H,37,40)
InChIKeyYCCVYYUMGHIMQQ-UHFFFAOYSA-N
XLogP6.10
TPSA81.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.61
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyanophenyl)-N-[6-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]-4-methylbenzamide?
The IUPAC name of 3-(4-cyanophenyl)-N-[6-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]-4-methylbenzamide (CID 24774834) is 3-(4-cyanophenyl)-N-[6-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]-4-methylbenzamide.
What is the SMILES notation for 3-(4-cyanophenyl)-N-[6-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]-4-methylbenzamide?
The canonical SMILES for 3-(4-cyanophenyl)-N-[6-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccc(N3CCN(Cc4ccc(OC(F)F)cc4)CC3)nc2)cc1-c1ccc(C#N)cc1.
What is the InChIKey of 3-(4-cyanophenyl)-N-[6-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]-4-methylbenzamide?
The InChIKey is YCCVYYUMGHIMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F2N5O2/c1-22-2-7-26(18-29(22)25-8-3-23(19-35)4-9-25)31(40)37-27-10-13-30(36-20-27)39-16-14-38(15-17-39)21-24-5-11-28(12-6-24)41-32(33)34/h2-13,18,20,32H,14-17,21H2,1H3,(H,37,40).
What are the key properties of 3-(4-cyanophenyl)-N-[6-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]-4-methylbenzamide?
3-(4-cyanophenyl)-N-[6-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]-4-methylbenzamide has a molecular weight of 553.61 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyanophenyl)-N-[6-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]-4-methylbenzamide is sourced from PubChem (CID 24774834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).