3-[N-(1-benzylpiperidin-4-yl)-4-[di(propan-2-yl)carbamoyl]anilino]-4-fluorobenzamide

C32H39FN4O2 — CID 10230226

IUPAC3-[N-(1-benzylpiperidin-4-yl)-4-[di(propan-2-yl)carbamoyl]anilino]-4-fluorobenzamide
SMILESCC(C)N(C(=O)c1ccc(N(c2cc(C(N)=O)ccc2F)C2CCN(Cc3ccccc3)CC2)cc1)C(C)C
InChIInChI=1S/C32H39FN4O2/c1-22(2)36(23(3)4)32(39)25-10-13-27(14-11-25)37(30-20-26(31(34)38)12-15-29(30)33)28-16-18-35(19-17-28)21-24-8-6-5-7-9-24/h5-15,20,22-23,28H,16-19,21H2,1-4H3,(H2,34,38)
InChIKeyLOQTYMCWEIBKQK-UHFFFAOYSA-N
MW530.69 g/mol
LogP5.99
Rot. Bonds9

About 3-[N-(1-benzylpiperidin-4-yl)-4-[di(propan-2-yl)carbamoyl]anilino]-4-fluorobenzamide

3-[N-(1-benzylpiperidin-4-yl)-4-[di(propan-2-yl)carbamoyl]anilino]-4-fluorobenzamide (PubChem CID 10230226) has the molecular formula C32H39FN4O2 and a molecular weight of 530.69 g/mol. Its IUPAC name is 3-[N-(1-benzylpiperidin-4-yl)-4-[di(propan-2-yl)carbamoyl]anilino]-4-fluorobenzamide.

Molecular Properties

Compound Name3-[N-(1-benzylpiperidin-4-yl)-4-[di(propan-2-yl)carbamoyl]anilino]-4-fluorobenzamide
PubChem CID10230226
Molecular FormulaC32H39FN4O2
Molecular Weight530.69 g/mol
Exact Mass530.31
IUPAC Name3-[N-(1-benzylpiperidin-4-yl)-4-[di(propan-2-yl)carbamoyl]anilino]-4-fluorobenzamide
SMILESCC(C)N(C(=O)c1ccc(N(c2cc(C(N)=O)ccc2F)C2CCN(Cc3ccccc3)CC2)cc1)C(C)C
InChIInChI=1S/C32H39FN4O2/c1-22(2)36(23(3)4)32(39)25-10-13-27(14-11-25)37(30-20-26(31(34)38)12-15-29(30)33)28-16-18-35(19-17-28)21-24-8-6-5-7-9-24/h5-15,20,22-23,28H,16-19,21H2,1-4H3,(H2,34,38)
InChIKeyLOQTYMCWEIBKQK-UHFFFAOYSA-N
XLogP5.99
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.69
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(N-(1-benzylpiperidin-4-yl)-5-cyano-2-fluoroanilino)-N,N-diethylbenzamide
CID 21031260
3-[4-[di(propan-2-yl)carbamoyl]-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]anilino]benzamide
CID 10279578
3-[4-(diethylcarbamoyl)-N-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]anilino]-4-fluorobenzamide
CID 10164473
3-[4-(diethylcarbamoyl)-N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]anilino]-4-fluorobenzamide
CID 10278202
3-[4-[di(propan-2-yl)carbamoyl]-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]anilino]benzamide
CID 10279577
2-[N-(1-benzylpiperidin-4-yl)-5-(1,3-dioxolan-2-yl)-2-fluoroanilino]-N,N-di(propan-2-yl)benzamide
CID 22238327
3-[4-(diethylcarbamoyl)-N-(1-methylpiperidin-4-yl)anilino]-4-fluorobenzoic acid
CID 21031259
3-[4-(diethylcarbamoyl)-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]anilino]-2-fluorobenzamide
CID 22054741
2-[N-(1-benzylpiperidin-4-yl)-5-(1,3-dioxolan-2-yl)-2-fluoroanilino]-N,N-diethylbenzamide
CID 22054747
3-[4-(diethylcarbamoyl)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]anilino]benzamide
CID 10184643
N-(4-fluorophenyl)-N-[1-[(4-methylphenyl)methyl]piperidin-4-yl]benzamide
CID 46048008
(2S)-2-amino-N-(1-benzylpiperidin-4-yl)-N-methylpropanamide;dihydrochloride
CID 119878304

Frequently Asked Questions

What is the IUPAC name of 3-[N-(1-benzylpiperidin-4-yl)-4-[di(propan-2-yl)carbamoyl]anilino]-4-fluorobenzamide?
The IUPAC name of 3-[N-(1-benzylpiperidin-4-yl)-4-[di(propan-2-yl)carbamoyl]anilino]-4-fluorobenzamide (CID 10230226) is 3-[N-(1-benzylpiperidin-4-yl)-4-[di(propan-2-yl)carbamoyl]anilino]-4-fluorobenzamide.
What is the SMILES notation for 3-[N-(1-benzylpiperidin-4-yl)-4-[di(propan-2-yl)carbamoyl]anilino]-4-fluorobenzamide?
The canonical SMILES for 3-[N-(1-benzylpiperidin-4-yl)-4-[di(propan-2-yl)carbamoyl]anilino]-4-fluorobenzamide is CC(C)N(C(=O)c1ccc(N(c2cc(C(N)=O)ccc2F)C2CCN(Cc3ccccc3)CC2)cc1)C(C)C.
What is the InChIKey of 3-[N-(1-benzylpiperidin-4-yl)-4-[di(propan-2-yl)carbamoyl]anilino]-4-fluorobenzamide?
The InChIKey is LOQTYMCWEIBKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN4O2/c1-22(2)36(23(3)4)32(39)25-10-13-27(14-11-25)37(30-20-26(31(34)38)12-15-29(30)33)28-16-18-35(19-17-28)21-24-8-6-5-7-9-24/h5-15,20,22-23,28H,16-19,21H2,1-4H3,(H2,34,38).
What are the key properties of 3-[N-(1-benzylpiperidin-4-yl)-4-[di(propan-2-yl)carbamoyl]anilino]-4-fluorobenzamide?
3-[N-(1-benzylpiperidin-4-yl)-4-[di(propan-2-yl)carbamoyl]anilino]-4-fluorobenzamide has a molecular weight of 530.69 g/mol, XLogP of 5.99, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(1-benzylpiperidin-4-yl)-4-[di(propan-2-yl)carbamoyl]anilino]-4-fluorobenzamide is sourced from PubChem (CID 10230226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).