3-[(3-cyanophenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-methylbenzamide

C29H30FN5O2 — CID 11730796

IUPAC3-[(3-cyanophenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(NC(=O)Nc2cccc(C#N)c2)c1CN1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C29H30FN5O2/c1-32-28(36)25-6-3-7-27(34-29(37)33-24-5-2-4-22(17-24)18-31)26(25)19-35-14-12-21(13-15-35)16-20-8-10-23(30)11-9-20/h2-11,17,21H,12-16,19H2,1H3,(H,32,36)(H2,33,34,37)
InChIKeyYXOROSQPTDHFJJ-UHFFFAOYSA-N
MW499.59 g/mol
LogP5.16
Rot. Bonds7

About 3-[(3-cyanophenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-methylbenzamide

3-[(3-cyanophenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-methylbenzamide (PubChem CID 11730796) has the molecular formula C29H30FN5O2 and a molecular weight of 499.59 g/mol. Its IUPAC name is 3-[(3-cyanophenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[(3-cyanophenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-methylbenzamide
PubChem CID11730796
Molecular FormulaC29H30FN5O2
Molecular Weight499.59 g/mol
Exact Mass499.24
IUPAC Name3-[(3-cyanophenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(NC(=O)Nc2cccc(C#N)c2)c1CN1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C29H30FN5O2/c1-32-28(36)25-6-3-7-27(34-29(37)33-24-5-2-4-22(17-24)18-31)26(25)19-35-14-12-21(13-15-35)16-20-8-10-23(30)11-9-20/h2-11,17,21H,12-16,19H2,1H3,(H,32,36)(H2,33,34,37)
InChIKeyYXOROSQPTDHFJJ-UHFFFAOYSA-N
XLogP5.16
TPSA97.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.59
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyanophenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-methylbenzamide?
The IUPAC name of 3-[(3-cyanophenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-methylbenzamide (CID 11730796) is 3-[(3-cyanophenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-methylbenzamide.
What is the SMILES notation for 3-[(3-cyanophenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-methylbenzamide?
The canonical SMILES for 3-[(3-cyanophenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-methylbenzamide is CNC(=O)c1cccc(NC(=O)Nc2cccc(C#N)c2)c1CN1CCC(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 3-[(3-cyanophenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-methylbenzamide?
The InChIKey is YXOROSQPTDHFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O2/c1-32-28(36)25-6-3-7-27(34-29(37)33-24-5-2-4-22(17-24)18-31)26(25)19-35-14-12-21(13-15-35)16-20-8-10-23(30)11-9-20/h2-11,17,21H,12-16,19H2,1H3,(H,32,36)(H2,33,34,37).
What are the key properties of 3-[(3-cyanophenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-methylbenzamide?
3-[(3-cyanophenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-methylbenzamide has a molecular weight of 499.59 g/mol, XLogP of 5.16, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyanophenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-methylbenzamide is sourced from PubChem (CID 11730796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).