(3S)-3-[3-[(5-fluoro-2-methylphenyl)carbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide

C23H28FN3O2 — CID 92891221

IUPAC(3S)-3-[3-[(5-fluoro-2-methylphenyl)carbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide
SMILESCc1ccc(F)cc1NC(=O)c1cccc([C@@H]2CCCN(C(=O)NC(C)C)C2)c1
InChIInChI=1S/C23H28FN3O2/c1-15(2)25-23(29)27-11-5-8-19(14-27)17-6-4-7-18(12-17)22(28)26-21-13-20(24)10-9-16(21)3/h4,6-7,9-10,12-13,15,19H,5,8,11,14H2,1-3H3,(H,25,29)(H,26,28)/t19-/m1/s1
InChIKeyWCSXLTJVLFPPSE-LJQANCHMSA-N
MW397.49 g/mol
LogP4.68
Rot. Bonds4

About (3S)-3-[3-[(5-fluoro-2-methylphenyl)carbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide

(3S)-3-[3-[(5-fluoro-2-methylphenyl)carbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide (PubChem CID 92891221) has the molecular formula C23H28FN3O2 and a molecular weight of 397.49 g/mol. Its IUPAC name is (3S)-3-[3-[(5-fluoro-2-methylphenyl)carbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-[3-[(5-fluoro-2-methylphenyl)carbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide
PubChem CID92891221
Molecular FormulaC23H28FN3O2
Molecular Weight397.49 g/mol
Exact Mass397.22
IUPAC Name(3S)-3-[3-[(5-fluoro-2-methylphenyl)carbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide
SMILESCc1ccc(F)cc1NC(=O)c1cccc([C@@H]2CCCN(C(=O)NC(C)C)C2)c1
InChIInChI=1S/C23H28FN3O2/c1-15(2)25-23(29)27-11-5-8-19(14-27)17-6-4-7-18(12-17)22(28)26-21-13-20(24)10-9-16(21)3/h4,6-7,9-10,12-13,15,19H,5,8,11,14H2,1-3H3,(H,25,29)(H,26,28)/t19-/m1/s1
InChIKeyWCSXLTJVLFPPSE-LJQANCHMSA-N
XLogP4.68
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-[(4-fluoro-2-methylphenyl)carbamoyl]phenyl]-N-methylpiperidine-1-carboxamide
CID 50788957
3-[3-[(2-chlorophenyl)carbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 50789013
3-[3-(cyclopropylcarbamoyl)phenyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 50789048
(3R)-3-[3-[(3-fluorophenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 92891138
(3R)-3-[3-[(3,5-difluorophenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 92891212
(3S)-3-[3-[[(2S)-butan-2-yl]carbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 92891172
3-[3-(azepane-1-carbonyl)phenyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 46334254
3-[3-[(2-fluorophenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 46334247
3-[3-[(4-ethylphenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 50789050
(3R)-3-[3-[(2-fluorophenyl)carbamoyl]phenyl]-N-methylpiperidine-1-carboxamide
CID 92891396
(3R)-3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 92872954
(3R)-N-ethyl-3-[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]phenyl]piperidine-1-carboxamide
CID 92891102

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[(5-fluoro-2-methylphenyl)carbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide?
The IUPAC name of (3S)-3-[3-[(5-fluoro-2-methylphenyl)carbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide (CID 92891221) is (3S)-3-[3-[(5-fluoro-2-methylphenyl)carbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide.
What is the SMILES notation for (3S)-3-[3-[(5-fluoro-2-methylphenyl)carbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide?
The canonical SMILES for (3S)-3-[3-[(5-fluoro-2-methylphenyl)carbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide is Cc1ccc(F)cc1NC(=O)c1cccc([C@@H]2CCCN(C(=O)NC(C)C)C2)c1.
What is the InChIKey of (3S)-3-[3-[(5-fluoro-2-methylphenyl)carbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide?
The InChIKey is WCSXLTJVLFPPSE-LJQANCHMSA-N. The full InChI is InChI=1S/C23H28FN3O2/c1-15(2)25-23(29)27-11-5-8-19(14-27)17-6-4-7-18(12-17)22(28)26-21-13-20(24)10-9-16(21)3/h4,6-7,9-10,12-13,15,19H,5,8,11,14H2,1-3H3,(H,25,29)(H,26,28)/t19-/m1/s1.
What are the key properties of (3S)-3-[3-[(5-fluoro-2-methylphenyl)carbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide?
(3S)-3-[3-[(5-fluoro-2-methylphenyl)carbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide has a molecular weight of 397.49 g/mol, XLogP of 4.68, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-[(5-fluoro-2-methylphenyl)carbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide is sourced from PubChem (CID 92891221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).