propan-2-yl 5-[(3S)-3-[(4-fluorophenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C24H30FN3O4 — CID 97043629

IUPACpropan-2-yl 5-[(3S)-3-[(4-fluorophenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCc1[nH]c(C(=O)N2CCC[C@H](C(=O)NCc3ccc(F)cc3)C2)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C24H30FN3O4/c1-14(2)32-24(31)20-15(3)21(27-16(20)4)23(30)28-11-5-6-18(13-28)22(29)26-12-17-7-9-19(25)10-8-17/h7-10,14,18,27H,5-6,11-13H2,1-4H3,(H,26,29)/t18-/m0/s1
InChIKeyFHYITJUPSYZWNH-SFHVURJKSA-N
MW443.52 g/mol
LogP3.50
Rot. Bonds6

About propan-2-yl 5-[(3S)-3-[(4-fluorophenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

propan-2-yl 5-[(3S)-3-[(4-fluorophenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 97043629) has the molecular formula C24H30FN3O4 and a molecular weight of 443.52 g/mol. Its IUPAC name is propan-2-yl 5-[(3S)-3-[(4-fluorophenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-[(3S)-3-[(4-fluorophenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID97043629
Molecular FormulaC24H30FN3O4
Molecular Weight443.52 g/mol
Exact Mass443.22
IUPAC Namepropan-2-yl 5-[(3S)-3-[(4-fluorophenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCc1[nH]c(C(=O)N2CCC[C@H](C(=O)NCc3ccc(F)cc3)C2)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C24H30FN3O4/c1-14(2)32-24(31)20-15(3)21(27-16(20)4)23(30)28-11-5-6-18(13-28)22(29)26-12-17-7-9-19(25)10-8-17/h7-10,14,18,27H,5-6,11-13H2,1-4H3,(H,26,29)/t18-/m0/s1
InChIKeyFHYITJUPSYZWNH-SFHVURJKSA-N
XLogP3.50
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 5-[3-[(4-ethoxyphenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 53067483
propan-2-yl 2,4-dimethyl-5-[(3R)-3-[(3-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 97043623
propan-2-yl 2,4-dimethyl-5-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 97043598
ethyl 2,4-dimethyl-5-[(3R)-3-[(4-propan-2-yloxyphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 97043502
methyl 5-[(3S)-3-[(4-ethoxyphenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 97043576
propan-2-yl 2,4-dimethyl-5-[(3S)-3-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 93065634
propan-2-yl 5-[(3R)-3-(cyclopentylcarbamoyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 93065629
propan-2-yl 5-[(3S)-3-(cyclohexylcarbamoyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 93065640
propan-2-yl 2,4-dimethyl-5-[(3R)-3-[[(1S)-1-phenylethyl]carbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 97043616
propan-2-yl 2,4-dimethyl-5-[(3S)-3-[[(1R)-1-phenylethyl]carbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 97043617
propan-2-yl 5-[3-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 53006178
methyl 5-[(3R)-3-[(3-methoxyphenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 97043542

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[(3S)-3-[(4-fluorophenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of propan-2-yl 5-[(3S)-3-[(4-fluorophenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 97043629) is propan-2-yl 5-[(3S)-3-[(4-fluorophenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for propan-2-yl 5-[(3S)-3-[(4-fluorophenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for propan-2-yl 5-[(3S)-3-[(4-fluorophenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is Cc1[nH]c(C(=O)N2CCC[C@H](C(=O)NCc3ccc(F)cc3)C2)c(C)c1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 5-[(3S)-3-[(4-fluorophenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is FHYITJUPSYZWNH-SFHVURJKSA-N. The full InChI is InChI=1S/C24H30FN3O4/c1-14(2)32-24(31)20-15(3)21(27-16(20)4)23(30)28-11-5-6-18(13-28)22(29)26-12-17-7-9-19(25)10-8-17/h7-10,14,18,27H,5-6,11-13H2,1-4H3,(H,26,29)/t18-/m0/s1.
What are the key properties of propan-2-yl 5-[(3S)-3-[(4-fluorophenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
propan-2-yl 5-[(3S)-3-[(4-fluorophenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 443.52 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-[(3S)-3-[(4-fluorophenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 97043629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).