N-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-2,4,5-trifluoro-N-(2-pyrrolidin-1-ylethyl)benzamide

C26H29F3N4O — CID 24731097

IUPACN-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-2,4,5-trifluoro-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESN#Cc1cccc(CN2CCC(N(CCN3CCCC3)C(=O)c3cc(F)c(F)cc3F)CC2)c1
InChIInChI=1S/C26H29F3N4O/c27-23-16-25(29)24(28)15-22(23)26(34)33(13-12-31-8-1-2-9-31)21-6-10-32(11-7-21)18-20-5-3-4-19(14-20)17-30/h3-5,14-16,21H,1-2,6-13,18H2
InChIKeyYDEQUDSUMCPBFW-UHFFFAOYSA-N
MW470.54 g/mol
LogP4.18
Rot. Bonds7

About N-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-2,4,5-trifluoro-N-(2-pyrrolidin-1-ylethyl)benzamide

N-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-2,4,5-trifluoro-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 24731097) has the molecular formula C26H29F3N4O and a molecular weight of 470.54 g/mol. Its IUPAC name is N-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-2,4,5-trifluoro-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

Compound NameN-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-2,4,5-trifluoro-N-(2-pyrrolidin-1-ylethyl)benzamide
PubChem CID24731097
Molecular FormulaC26H29F3N4O
Molecular Weight470.54 g/mol
Exact Mass470.23
IUPAC NameN-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-2,4,5-trifluoro-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESN#Cc1cccc(CN2CCC(N(CCN3CCCC3)C(=O)c3cc(F)c(F)cc3F)CC2)c1
InChIInChI=1S/C26H29F3N4O/c27-23-16-25(29)24(28)15-22(23)26(34)33(13-12-31-8-1-2-9-31)21-6-10-32(11-7-21)18-20-5-3-4-19(14-20)17-30/h3-5,14-16,21H,1-2,6-13,18H2
InChIKeyYDEQUDSUMCPBFW-UHFFFAOYSA-N
XLogP4.18
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.54
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-3-methoxy-N-(2-methoxyethyl)benzamide
CID 24731106
N-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)-4-methylsulfonylbenzamide
CID 24731104
3-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]propanamide
CID 77083170
3-[(4-methylsulfanylazepan-1-yl)methyl]benzonitrile
CID 114236948
4-[(3-cyanophenyl)methyl]piperazine-1-carboxylic acid
CID 18662881
N-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-N,3,6-trimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-4-carboxamide
CID 163766585
N-[[(3R)-1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]cyclohexanecarboxamide
CID 95211193
1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-3-(3,4-difluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea
CID 59681231
3-cyano-N-(2-methoxyethyl)-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]benzamide
CID 24732540
N-[[(3S)-1-[(3-cyanophenyl)methyl]piperidin-3-yl]methyl]cyclohexanecarboxamide
CID 95230202
N-[[(3R)-1-[(3-cyanophenyl)methyl]piperidin-3-yl]methyl]cyclohexanecarboxamide
CID 95230201
3-[[1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 56884257

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-2,4,5-trifluoro-N-(2-pyrrolidin-1-ylethyl)benzamide?
The IUPAC name of N-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-2,4,5-trifluoro-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 24731097) is N-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-2,4,5-trifluoro-N-(2-pyrrolidin-1-ylethyl)benzamide.
What is the SMILES notation for N-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-2,4,5-trifluoro-N-(2-pyrrolidin-1-ylethyl)benzamide?
The canonical SMILES for N-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-2,4,5-trifluoro-N-(2-pyrrolidin-1-ylethyl)benzamide is N#Cc1cccc(CN2CCC(N(CCN3CCCC3)C(=O)c3cc(F)c(F)cc3F)CC2)c1.
What is the InChIKey of N-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-2,4,5-trifluoro-N-(2-pyrrolidin-1-ylethyl)benzamide?
The InChIKey is YDEQUDSUMCPBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O/c27-23-16-25(29)24(28)15-22(23)26(34)33(13-12-31-8-1-2-9-31)21-6-10-32(11-7-21)18-20-5-3-4-19(14-20)17-30/h3-5,14-16,21H,1-2,6-13,18H2.
What are the key properties of N-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-2,4,5-trifluoro-N-(2-pyrrolidin-1-ylethyl)benzamide?
N-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-2,4,5-trifluoro-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 470.54 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-2,4,5-trifluoro-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 24731097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).