N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide

C27H29F6N5O — CID 89025286

IUPACN-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
SMILESN#Cc1ccc(N2CCC(NC(=O)CCN3CCN(c4ccc(C(F)(F)F)cc4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C27H29F6N5O/c28-26(29,30)20-2-5-22(6-3-20)38-15-13-36(14-16-38)10-9-25(39)35-21-7-11-37(12-8-21)23-4-1-19(18-34)24(17-23)27(31,32)33/h1-6,17,21H,7-16H2,(H,35,39)
InChIKeyOUZYCULCFFJOBZ-UHFFFAOYSA-N
MW553.55 g/mol
LogP4.89
Rot. Bonds6

About N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide

N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide (PubChem CID 89025286) has the molecular formula C27H29F6N5O and a molecular weight of 553.55 g/mol. Its IUPAC name is N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
PubChem CID89025286
Molecular FormulaC27H29F6N5O
Molecular Weight553.55 g/mol
Exact Mass553.23
IUPAC NameN-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
SMILESN#Cc1ccc(N2CCC(NC(=O)CCN3CCN(c4ccc(C(F)(F)F)cc4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C27H29F6N5O/c28-26(29,30)20-2-5-22(6-3-20)38-15-13-36(14-16-38)10-9-25(39)35-21-7-11-37(12-8-21)23-4-1-19(18-34)24(17-23)27(31,32)33/h1-6,17,21H,7-16H2,(H,35,39)
InChIKeyOUZYCULCFFJOBZ-UHFFFAOYSA-N
XLogP4.89
TPSA62.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.55
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-[4-(4-methylphenyl)piperazin-1-yl]butanethioamide
CID 89025332
4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 43592139
N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-3-yl]butanamide
CID 133354731
N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butanethioamide
CID 88872994
4-[4-(4-chlorophenyl)piperazin-1-yl]-N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]butanamide;methane
CID 157451214
N-carbamoyl-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 75431410
4-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 43320702
2-chloro-4-[[1-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanethioyl]piperidin-4-yl]amino]benzonitrile
CID 88872943
4-[[1-[4-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 90149895
4-[[1-[4-[4-(4-methylphenyl)-1,4-diazepan-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 58576532
2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetic acid
CID 118525294
4-(4-phenylpiperazin-1-yl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]butanamide
CID 58577214

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide?
The IUPAC name of N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide (CID 89025286) is N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide.
What is the SMILES notation for N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide?
The canonical SMILES for N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide is N#Cc1ccc(N2CCC(NC(=O)CCN3CCN(c4ccc(C(F)(F)F)cc4)CC3)CC2)cc1C(F)(F)F.
What is the InChIKey of N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide?
The InChIKey is OUZYCULCFFJOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F6N5O/c28-26(29,30)20-2-5-22(6-3-20)38-15-13-36(14-16-38)10-9-25(39)35-21-7-11-37(12-8-21)23-4-1-19(18-34)24(17-23)27(31,32)33/h1-6,17,21H,7-16H2,(H,35,39).
What are the key properties of N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide?
N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide has a molecular weight of 553.55 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 89025286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).