3-[4-(diethylcarbamoyl)-N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]anilino]-4-fluorobenzamide

C27H33FN6O2 — CID 10278202

IUPAC3-[4-(diethylcarbamoyl)-N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]anilino]-4-fluorobenzamide
SMILESCCN(CC)C(=O)c1ccc(N(c2cc(C(N)=O)ccc2F)C2CCN(Cc3ncc[nH]3)CC2)cc1
InChIInChI=1S/C27H33FN6O2/c1-3-33(4-2)27(36)19-5-8-21(9-6-19)34(24-17-20(26(29)35)7-10-23(24)28)22-11-15-32(16-12-22)18-25-30-13-14-31-25/h5-10,13-14,17,22H,3-4,11-12,15-16,18H2,1-2H3,(H2,29,35)(H,30,31)
InChIKeyLRIQGEBSECEURS-UHFFFAOYSA-N
MW492.60 g/mol
LogP3.93
Rot. Bonds9

About 3-[4-(diethylcarbamoyl)-N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]anilino]-4-fluorobenzamide

3-[4-(diethylcarbamoyl)-N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]anilino]-4-fluorobenzamide (PubChem CID 10278202) has the molecular formula C27H33FN6O2 and a molecular weight of 492.60 g/mol. Its IUPAC name is 3-[4-(diethylcarbamoyl)-N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]anilino]-4-fluorobenzamide.

Molecular Properties

Compound Name3-[4-(diethylcarbamoyl)-N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]anilino]-4-fluorobenzamide
PubChem CID10278202
Molecular FormulaC27H33FN6O2
Molecular Weight492.60 g/mol
Exact Mass492.26
IUPAC Name3-[4-(diethylcarbamoyl)-N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]anilino]-4-fluorobenzamide
SMILESCCN(CC)C(=O)c1ccc(N(c2cc(C(N)=O)ccc2F)C2CCN(Cc3ncc[nH]3)CC2)cc1
InChIInChI=1S/C27H33FN6O2/c1-3-33(4-2)27(36)19-5-8-21(9-6-19)34(24-17-20(26(29)35)7-10-23(24)28)22-11-15-32(16-12-22)18-25-30-13-14-31-25/h5-10,13-14,17,22H,3-4,11-12,15-16,18H2,1-2H3,(H2,29,35)(H,30,31)
InChIKeyLRIQGEBSECEURS-UHFFFAOYSA-N
XLogP3.93
TPSA98.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Xl-999
CID 10433653
2-fluoro-4-(4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)-N-methylbenzamide
CID 11675054
N-(4-(((3S)-3-(dimethylamino)pyrrolidin-1-yl)carbonyl)phenyl)-5-fluoro-4-(2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl)pyrimidin-2-amine
CID 16113377
4-[(3S)-3-ethylpiperazin-1-yl]-2-fluoro-N-(2-methylimidazo[1,2-a]pyrazin-6-yl)benzamide
CID 118609705
2-fluoro-4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)-N-(1-methylpiperidin-4-yl)benzamide
CID 11669987
N-(2-(dimethylamino)ethyl)-2-fluoro-4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)benzamide
CID 24780352
4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)benzamide
CID 44563111
Azd-5597
CID 16113484
2-fluoro-4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)-N-methylbenzamide
CID 11552773
2-fluoro-4-(4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)benzamide
CID 44563144
2-fluoro-4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)benzamide
CID 44563146
ethyl N-[3-[(R)-[4-[ethyl(methyl)carbamoyl]phenyl]-[4-[(2-methyl-1H-imidazol-5-yl)methyl]piperazin-1-yl]methyl]phenyl]carbamate
CID 57395447

Frequently Asked Questions

What is the IUPAC name of 3-[4-(diethylcarbamoyl)-N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]anilino]-4-fluorobenzamide?
The IUPAC name of 3-[4-(diethylcarbamoyl)-N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]anilino]-4-fluorobenzamide (CID 10278202) is 3-[4-(diethylcarbamoyl)-N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]anilino]-4-fluorobenzamide.
What is the SMILES notation for 3-[4-(diethylcarbamoyl)-N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]anilino]-4-fluorobenzamide?
The canonical SMILES for 3-[4-(diethylcarbamoyl)-N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]anilino]-4-fluorobenzamide is CCN(CC)C(=O)c1ccc(N(c2cc(C(N)=O)ccc2F)C2CCN(Cc3ncc[nH]3)CC2)cc1.
What is the InChIKey of 3-[4-(diethylcarbamoyl)-N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]anilino]-4-fluorobenzamide?
The InChIKey is LRIQGEBSECEURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN6O2/c1-3-33(4-2)27(36)19-5-8-21(9-6-19)34(24-17-20(26(29)35)7-10-23(24)28)22-11-15-32(16-12-22)18-25-30-13-14-31-25/h5-10,13-14,17,22H,3-4,11-12,15-16,18H2,1-2H3,(H2,29,35)(H,30,31).
What are the key properties of 3-[4-(diethylcarbamoyl)-N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]anilino]-4-fluorobenzamide?
3-[4-(diethylcarbamoyl)-N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]anilino]-4-fluorobenzamide has a molecular weight of 492.60 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(diethylcarbamoyl)-N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]anilino]-4-fluorobenzamide is sourced from PubChem (CID 10278202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).