N-[4-[phenyl-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide

C31H27F3N4O — CID 71544526

IUPACN-[4-[phenyl-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide
SMILESO=C(NC1CCC(=C(c2ccccc2)c2cccc(Nc3ccc(C(F)(F)F)cn3)c2)CC1)c1cccnc1
InChIInChI=1S/C31H27F3N4O/c32-31(33,34)25-13-16-28(36-20-25)37-27-10-4-8-23(18-27)29(21-6-2-1-3-7-21)22-11-14-26(15-12-22)38-30(39)24-9-5-17-35-19-24/h1-10,13,16-20,26H,11-12,14-15H2,(H,36,37)(H,38,39)/b29-22-
InChIKeyWNVOIUGNMAWLLC-IADYIPOJSA-N
MW528.58 g/mol
LogP7.41
Rot. Bonds6

About N-[4-[phenyl-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide

N-[4-[phenyl-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide (PubChem CID 71544526) has the molecular formula C31H27F3N4O and a molecular weight of 528.58 g/mol. Its IUPAC name is N-[4-[phenyl-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[phenyl-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide
PubChem CID71544526
Molecular FormulaC31H27F3N4O
Molecular Weight528.58 g/mol
Exact Mass528.21
IUPAC NameN-[4-[phenyl-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide
SMILESO=C(NC1CCC(=C(c2ccccc2)c2cccc(Nc3ccc(C(F)(F)F)cn3)c2)CC1)c1cccnc1
InChIInChI=1S/C31H27F3N4O/c32-31(33,34)25-13-16-28(36-20-25)37-27-10-4-8-23(18-27)29(21-6-2-1-3-7-21)22-11-14-26(15-12-22)38-30(39)24-9-5-17-35-19-24/h1-10,13,16-20,26H,11-12,14-15H2,(H,36,37)(H,38,39)/b29-22-
InChIKeyWNVOIUGNMAWLLC-IADYIPOJSA-N
XLogP7.41
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.58
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[phenyl-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide?
The IUPAC name of N-[4-[phenyl-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide (CID 71544526) is N-[4-[phenyl-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[phenyl-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide?
The canonical SMILES for N-[4-[phenyl-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide is O=C(NC1CCC(=C(c2ccccc2)c2cccc(Nc3ccc(C(F)(F)F)cn3)c2)CC1)c1cccnc1.
What is the InChIKey of N-[4-[phenyl-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide?
The InChIKey is WNVOIUGNMAWLLC-IADYIPOJSA-N. The full InChI is InChI=1S/C31H27F3N4O/c32-31(33,34)25-13-16-28(36-20-25)37-27-10-4-8-23(18-27)29(21-6-2-1-3-7-21)22-11-14-26(15-12-22)38-30(39)24-9-5-17-35-19-24/h1-10,13,16-20,26H,11-12,14-15H2,(H,36,37)(H,38,39)/b29-22-.
What are the key properties of N-[4-[phenyl-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide?
N-[4-[phenyl-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide has a molecular weight of 528.58 g/mol, XLogP of 7.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[phenyl-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide is sourced from PubChem (CID 71544526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).