3-(trifluoromethyl)-4-[[1-[2-[4-[5-(trifluoromethyl)-3,4-dihydropyridin-2-yl]piperazin-1-yl]-4-pyridinyl]piperidin-4-yl]amino]benzonitrile

C28H29F6N7 — CID 144843848

IUPAC3-(trifluoromethyl)-4-[[1-[2-[4-[5-(trifluoromethyl)-3,4-dihydropyridin-2-yl]piperazin-1-yl]-4-pyridinyl]piperidin-4-yl]amino]benzonitrile
SMILESN#Cc1ccc(NC2CCN(c3ccnc(N4CCN(C5=NC=C(C(F)(F)F)CC5)CC4)c3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C28H29F6N7/c29-27(30,31)20-2-4-25(37-18-20)40-11-13-41(14-12-40)26-16-22(5-8-36-26)39-9-6-21(7-10-39)38-24-3-1-19(17-35)15-23(24)28(32,33)34/h1,3,5,8,15-16,18,21,38H,2,4,6-7,9-14H2
InChIKeyMIOYRRLQYYHAIF-UHFFFAOYSA-N
MW577.58 g/mol
LogP5.81
Rot. Bonds4

About 3-(trifluoromethyl)-4-[[1-[2-[4-[5-(trifluoromethyl)-3,4-dihydropyridin-2-yl]piperazin-1-yl]-4-pyridinyl]piperidin-4-yl]amino]benzonitrile

3-(trifluoromethyl)-4-[[1-[2-[4-[5-(trifluoromethyl)-3,4-dihydropyridin-2-yl]piperazin-1-yl]-4-pyridinyl]piperidin-4-yl]amino]benzonitrile (PubChem CID 144843848) has the molecular formula C28H29F6N7 and a molecular weight of 577.58 g/mol. Its IUPAC name is 3-(trifluoromethyl)-4-[[1-[2-[4-[5-(trifluoromethyl)-3,4-dihydropyridin-2-yl]piperazin-1-yl]-4-pyridinyl]piperidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-(trifluoromethyl)-4-[[1-[2-[4-[5-(trifluoromethyl)-3,4-dihydropyridin-2-yl]piperazin-1-yl]-4-pyridinyl]piperidin-4-yl]amino]benzonitrile
PubChem CID144843848
Molecular FormulaC28H29F6N7
Molecular Weight577.58 g/mol
Exact Mass577.24
IUPAC Name3-(trifluoromethyl)-4-[[1-[2-[4-[5-(trifluoromethyl)-3,4-dihydropyridin-2-yl]piperazin-1-yl]-4-pyridinyl]piperidin-4-yl]amino]benzonitrile
SMILESN#Cc1ccc(NC2CCN(c3ccnc(N4CCN(C5=NC=C(C(F)(F)F)CC5)CC4)c3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C28H29F6N7/c29-27(30,31)20-2-4-25(37-18-20)40-11-13-41(14-12-40)26-16-22(5-8-36-26)39-9-6-21(7-10-39)38-24-3-1-19(17-35)15-23(24)28(32,33)34/h1,3,5,8,15-16,18,21,38H,2,4,6-7,9-14H2
InChIKeyMIOYRRLQYYHAIF-UHFFFAOYSA-N
XLogP5.81
TPSA70.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.58
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(trifluoromethyl)-4-[[1-[2-[4-[5-(trifluoromethyl)-3,4-dihydropyridin-2-yl]piperazin-1-yl]-4-pyridinyl]piperidin-4-yl]amino]benzonitrile with MolForge

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Related Compounds

1-[4-[4-(4-methylphenyl)piperazin-1-yl]-2-pyridinyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidin-4-amine
CID 122527262
4-[(3-aminocyclobutyl)amino]-3-(trifluoromethyl)benzonitrile
CID 80559778
4-[(3-methoxycyclohexyl)amino]-3-(trifluoromethyl)benzonitrile
CID 103826245
4-[[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]amino]-3-fluorobenzonitrile
CID 133336170
4-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)amino]-3-(trifluoromethyl)benzonitrile
CID 133357479
4-(2-bicyclo[2.2.1]heptanylamino)-3-(trifluoromethyl)benzonitrile
CID 63430000
2-[4-(4-fluorophenyl)piperazin-1-yl]pyridine-4-carbonitrile
CID 24699773
4-[4-[6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]oxypiperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 90075684
[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamic acid
CID 67244637
4-[3-[(2-cyclopropylpyrimidin-4-yl)amino]piperidin-1-yl]-3-(trifluoromethyl)benzonitrile
CID 172904403
4-methyl-3-[(1-methylpiperidin-4-yl)amino]benzonitrile
CID 62105197
6-[4-[4-fluoro-2-(trifluoromethyl)anilino]piperidin-1-yl]pyridazine-3-carboxylic acid
CID 67172833

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-4-[[1-[2-[4-[5-(trifluoromethyl)-3,4-dihydropyridin-2-yl]piperazin-1-yl]-4-pyridinyl]piperidin-4-yl]amino]benzonitrile?
The IUPAC name of 3-(trifluoromethyl)-4-[[1-[2-[4-[5-(trifluoromethyl)-3,4-dihydropyridin-2-yl]piperazin-1-yl]-4-pyridinyl]piperidin-4-yl]amino]benzonitrile (CID 144843848) is 3-(trifluoromethyl)-4-[[1-[2-[4-[5-(trifluoromethyl)-3,4-dihydropyridin-2-yl]piperazin-1-yl]-4-pyridinyl]piperidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 3-(trifluoromethyl)-4-[[1-[2-[4-[5-(trifluoromethyl)-3,4-dihydropyridin-2-yl]piperazin-1-yl]-4-pyridinyl]piperidin-4-yl]amino]benzonitrile?
The canonical SMILES for 3-(trifluoromethyl)-4-[[1-[2-[4-[5-(trifluoromethyl)-3,4-dihydropyridin-2-yl]piperazin-1-yl]-4-pyridinyl]piperidin-4-yl]amino]benzonitrile is N#Cc1ccc(NC2CCN(c3ccnc(N4CCN(C5=NC=C(C(F)(F)F)CC5)CC4)c3)CC2)c(C(F)(F)F)c1.
What is the InChIKey of 3-(trifluoromethyl)-4-[[1-[2-[4-[5-(trifluoromethyl)-3,4-dihydropyridin-2-yl]piperazin-1-yl]-4-pyridinyl]piperidin-4-yl]amino]benzonitrile?
The InChIKey is MIOYRRLQYYHAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F6N7/c29-27(30,31)20-2-4-25(37-18-20)40-11-13-41(14-12-40)26-16-22(5-8-36-26)39-9-6-21(7-10-39)38-24-3-1-19(17-35)15-23(24)28(32,33)34/h1,3,5,8,15-16,18,21,38H,2,4,6-7,9-14H2.
What are the key properties of 3-(trifluoromethyl)-4-[[1-[2-[4-[5-(trifluoromethyl)-3,4-dihydropyridin-2-yl]piperazin-1-yl]-4-pyridinyl]piperidin-4-yl]amino]benzonitrile?
3-(trifluoromethyl)-4-[[1-[2-[4-[5-(trifluoromethyl)-3,4-dihydropyridin-2-yl]piperazin-1-yl]-4-pyridinyl]piperidin-4-yl]amino]benzonitrile has a molecular weight of 577.58 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-4-[[1-[2-[4-[5-(trifluoromethyl)-3,4-dihydropyridin-2-yl]piperazin-1-yl]-4-pyridinyl]piperidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 144843848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).