N-[3-[(3-fluorophenyl)carbamoyl]phenyl]-4-[2-hydroxyethyl(methyl)amino]piperidine-1-carboxamide

C22H27FN4O3 — CID 75449902

IUPACN-[3-[(3-fluorophenyl)carbamoyl]phenyl]-4-[2-hydroxyethyl(methyl)amino]piperidine-1-carboxamide
SMILESCN(CCO)C1CCN(C(=O)Nc2cccc(C(=O)Nc3cccc(F)c3)c2)CC1
InChIInChI=1S/C22H27FN4O3/c1-26(12-13-28)20-8-10-27(11-9-20)22(30)25-18-6-2-4-16(14-18)21(29)24-19-7-3-5-17(23)15-19/h2-7,14-15,20,28H,8-13H2,1H3,(H,24,29)(H,25,30)
InChIKeyPSIMKJPMTOIWKQ-UHFFFAOYSA-N
MW414.48 g/mol
LogP3.00
Rot. Bonds6

About N-[3-[(3-fluorophenyl)carbamoyl]phenyl]-4-[2-hydroxyethyl(methyl)amino]piperidine-1-carboxamide

N-[3-[(3-fluorophenyl)carbamoyl]phenyl]-4-[2-hydroxyethyl(methyl)amino]piperidine-1-carboxamide (PubChem CID 75449902) has the molecular formula C22H27FN4O3 and a molecular weight of 414.48 g/mol. Its IUPAC name is N-[3-[(3-fluorophenyl)carbamoyl]phenyl]-4-[2-hydroxyethyl(methyl)amino]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[(3-fluorophenyl)carbamoyl]phenyl]-4-[2-hydroxyethyl(methyl)amino]piperidine-1-carboxamide
PubChem CID75449902
Molecular FormulaC22H27FN4O3
Molecular Weight414.48 g/mol
Exact Mass414.21
IUPAC NameN-[3-[(3-fluorophenyl)carbamoyl]phenyl]-4-[2-hydroxyethyl(methyl)amino]piperidine-1-carboxamide
SMILESCN(CCO)C1CCN(C(=O)Nc2cccc(C(=O)Nc3cccc(F)c3)c2)CC1
InChIInChI=1S/C22H27FN4O3/c1-26(12-13-28)20-8-10-27(11-9-20)22(30)25-18-6-2-4-16(14-18)21(29)24-19-7-3-5-17(23)15-19/h2-7,14-15,20,28H,8-13H2,1H3,(H,24,29)(H,25,30)
InChIKeyPSIMKJPMTOIWKQ-UHFFFAOYSA-N
XLogP3.00
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-acetylphenyl)-4-[3-hydroxypropyl(methyl)amino]piperidine-1-carboxamide
CID 71931011
N-[3-[(3-fluorophenyl)carbamoyl]phenyl]-4-(3-methylbutoxy)piperidine-1-carboxamide
CID 112838670
4-[2-[(3-fluorobenzoyl)amino]ethyl]-N-(3-fluorophenyl)piperidine-1-carboxamide
CID 91903544
N-(3-fluorophenyl)pyrrolidine-1-carboxamide
CID 6469622
3-acetamido-N-(3-fluorophenyl)benzamide
CID 2443243
1-N-(3-fluorophenyl)piperidine-1,4-dicarboxamide
CID 108893994
(3S)-N-(3-fluorophenyl)-3-(methylamino)pyrrolidine-1-carboxamide
CID 172646365
2-[[3-[[4-(3-fluorophenoxy)piperidine-1-carbonyl]amino]benzoyl]amino]acetic acid
CID 145485903
3-[[2-(cyclopropylmethylamino)acetyl]amino]-N-(3-fluorophenyl)benzamide
CID 119740426
4-benzyl-N-(3-fluorophenyl)piperidine-1-carboxamide
CID 3570835
N-(3-fluorophenyl)-4-[(4-methylpiperidin-1-yl)methyl]piperidine-1-carboxamide
CID 46366148
3-(3-fluorophenoxy)-N-[3-(methylcarbamoyl)phenyl]pyrrolidine-1-carboxamide
CID 136530045

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-fluorophenyl)carbamoyl]phenyl]-4-[2-hydroxyethyl(methyl)amino]piperidine-1-carboxamide?
The IUPAC name of N-[3-[(3-fluorophenyl)carbamoyl]phenyl]-4-[2-hydroxyethyl(methyl)amino]piperidine-1-carboxamide (CID 75449902) is N-[3-[(3-fluorophenyl)carbamoyl]phenyl]-4-[2-hydroxyethyl(methyl)amino]piperidine-1-carboxamide.
What is the SMILES notation for N-[3-[(3-fluorophenyl)carbamoyl]phenyl]-4-[2-hydroxyethyl(methyl)amino]piperidine-1-carboxamide?
The canonical SMILES for N-[3-[(3-fluorophenyl)carbamoyl]phenyl]-4-[2-hydroxyethyl(methyl)amino]piperidine-1-carboxamide is CN(CCO)C1CCN(C(=O)Nc2cccc(C(=O)Nc3cccc(F)c3)c2)CC1.
What is the InChIKey of N-[3-[(3-fluorophenyl)carbamoyl]phenyl]-4-[2-hydroxyethyl(methyl)amino]piperidine-1-carboxamide?
The InChIKey is PSIMKJPMTOIWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O3/c1-26(12-13-28)20-8-10-27(11-9-20)22(30)25-18-6-2-4-16(14-18)21(29)24-19-7-3-5-17(23)15-19/h2-7,14-15,20,28H,8-13H2,1H3,(H,24,29)(H,25,30).
What are the key properties of N-[3-[(3-fluorophenyl)carbamoyl]phenyl]-4-[2-hydroxyethyl(methyl)amino]piperidine-1-carboxamide?
N-[3-[(3-fluorophenyl)carbamoyl]phenyl]-4-[2-hydroxyethyl(methyl)amino]piperidine-1-carboxamide has a molecular weight of 414.48 g/mol, XLogP of 3.00, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-fluorophenyl)carbamoyl]phenyl]-4-[2-hydroxyethyl(methyl)amino]piperidine-1-carboxamide is sourced from PubChem (CID 75449902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).