ethyl N-[3-fluoro-4-[(3S)-3-[2-[formyl-(1-methylcyclopent-3-en-1-yl)amino]ethyl]piperidin-1-yl]phenyl]carbamate

C23H32FN3O3 — CID 143229538

IUPACethyl N-[3-fluoro-4-[(3S)-3-[2-[formyl-(1-methylcyclopent-3-en-1-yl)amino]ethyl]piperidin-1-yl]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(N2CCC[C@@H](CCN(C=O)C3(C)CC=CC3)C2)c(F)c1
InChIInChI=1S/C23H32FN3O3/c1-3-30-22(29)25-19-8-9-21(20(24)15-19)26-13-6-7-18(16-26)10-14-27(17-28)23(2)11-4-5-12-23/h4-5,8-9,15,17-18H,3,6-7,10-14,16H2,1-2H3,(H,25,29)/t18-/m0/s1
InChIKeyKDJWYAHLAPTROU-SFHVURJKSA-N
MW417.53 g/mol
LogP4.57
Rot. Bonds8

About ethyl N-[3-fluoro-4-[(3S)-3-[2-[formyl-(1-methylcyclopent-3-en-1-yl)amino]ethyl]piperidin-1-yl]phenyl]carbamate

ethyl N-[3-fluoro-4-[(3S)-3-[2-[formyl-(1-methylcyclopent-3-en-1-yl)amino]ethyl]piperidin-1-yl]phenyl]carbamate (PubChem CID 143229538) has the molecular formula C23H32FN3O3 and a molecular weight of 417.53 g/mol. Its IUPAC name is ethyl N-[3-fluoro-4-[(3S)-3-[2-[formyl-(1-methylcyclopent-3-en-1-yl)amino]ethyl]piperidin-1-yl]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-fluoro-4-[(3S)-3-[2-[formyl-(1-methylcyclopent-3-en-1-yl)amino]ethyl]piperidin-1-yl]phenyl]carbamate
PubChem CID143229538
Molecular FormulaC23H32FN3O3
Molecular Weight417.53 g/mol
Exact Mass417.24
IUPAC Nameethyl N-[3-fluoro-4-[(3S)-3-[2-[formyl-(1-methylcyclopent-3-en-1-yl)amino]ethyl]piperidin-1-yl]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(N2CCC[C@@H](CCN(C=O)C3(C)CC=CC3)C2)c(F)c1
InChIInChI=1S/C23H32FN3O3/c1-3-30-22(29)25-19-8-9-21(20(24)15-19)26-13-6-7-18(16-26)10-14-27(17-28)23(2)11-4-5-12-23/h4-5,8-9,15,17-18H,3,6-7,10-14,16H2,1-2H3,(H,25,29)/t18-/m0/s1
InChIKeyKDJWYAHLAPTROU-SFHVURJKSA-N
XLogP4.57
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

propyl N-[4-[3-[2-[cyclohexyl(formyl)amino]ethyl]piperidin-1-yl]-3-fluorophenyl]carbamate
CID 143229718
N-[4-[3-[2-[cyclohexyl(formyl)amino]ethyl]piperidin-1-yl]-3-fluorophenyl]cyclohexanecarboxamide;methanol
CID 143229655
N-[4-[3-[2-[cyclohexyl(formyl)amino]ethyl]piperidin-1-yl]-3-methylphenyl]acetamide
CID 143229805
N-[4-[3-[2-[cyclohexyl(formyl)amino]ethyl]piperidin-1-yl]-3-methylphenyl]butanamide
CID 143229592
methyl 4-[3-(2-aminoethyl)piperidin-1-yl]-2,3-difluorobenzoate
CID 79835282
methyl N-(3-fluoro-4-piperidin-1-ylphenyl)carbamate
CID 90707355
N-[4-[3-[3-[cyclohexyl(formyl)amino]propyl]piperidin-1-yl]-3-(trifluoromethyl)phenyl]acetamide
CID 143229391
ethane;ethyl N-[6-[3-[2-[cyclohexyl(formyl)amino]ethyl]piperidin-1-yl]-4-methyl-3-pyridinyl]carbamate
CID 143229820
[4-[3-[4-[cycloheptyl(formyl)amino]butyl]piperidin-1-yl]-3-(trifluoromethyl)phenyl]carbamic acid
CID 143229692
ethyl N-[(3R)-1-(4-cyano-2-fluorophenyl)piperidin-3-yl]carbamate
CID 95306784
ethyl N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]carbamate
CID 61063654
2,2,2-trifluoroethyl N-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]carbamate;hydrochloride
CID 47002515

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-fluoro-4-[(3S)-3-[2-[formyl-(1-methylcyclopent-3-en-1-yl)amino]ethyl]piperidin-1-yl]phenyl]carbamate?
The IUPAC name of ethyl N-[3-fluoro-4-[(3S)-3-[2-[formyl-(1-methylcyclopent-3-en-1-yl)amino]ethyl]piperidin-1-yl]phenyl]carbamate (CID 143229538) is ethyl N-[3-fluoro-4-[(3S)-3-[2-[formyl-(1-methylcyclopent-3-en-1-yl)amino]ethyl]piperidin-1-yl]phenyl]carbamate.
What is the SMILES notation for ethyl N-[3-fluoro-4-[(3S)-3-[2-[formyl-(1-methylcyclopent-3-en-1-yl)amino]ethyl]piperidin-1-yl]phenyl]carbamate?
The canonical SMILES for ethyl N-[3-fluoro-4-[(3S)-3-[2-[formyl-(1-methylcyclopent-3-en-1-yl)amino]ethyl]piperidin-1-yl]phenyl]carbamate is CCOC(=O)Nc1ccc(N2CCC[C@@H](CCN(C=O)C3(C)CC=CC3)C2)c(F)c1.
What is the InChIKey of ethyl N-[3-fluoro-4-[(3S)-3-[2-[formyl-(1-methylcyclopent-3-en-1-yl)amino]ethyl]piperidin-1-yl]phenyl]carbamate?
The InChIKey is KDJWYAHLAPTROU-SFHVURJKSA-N. The full InChI is InChI=1S/C23H32FN3O3/c1-3-30-22(29)25-19-8-9-21(20(24)15-19)26-13-6-7-18(16-26)10-14-27(17-28)23(2)11-4-5-12-23/h4-5,8-9,15,17-18H,3,6-7,10-14,16H2,1-2H3,(H,25,29)/t18-/m0/s1.
What are the key properties of ethyl N-[3-fluoro-4-[(3S)-3-[2-[formyl-(1-methylcyclopent-3-en-1-yl)amino]ethyl]piperidin-1-yl]phenyl]carbamate?
ethyl N-[3-fluoro-4-[(3S)-3-[2-[formyl-(1-methylcyclopent-3-en-1-yl)amino]ethyl]piperidin-1-yl]phenyl]carbamate has a molecular weight of 417.53 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-fluoro-4-[(3S)-3-[2-[formyl-(1-methylcyclopent-3-en-1-yl)amino]ethyl]piperidin-1-yl]phenyl]carbamate is sourced from PubChem (CID 143229538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).