(3-fluoro-2-methylphenyl) 4-[(1R)-1-[(5-chlorothiophene-2-carbonyl)amino]ethyl]piperidine-1-carboxylate

C20H22ClFN2O3S — CID 137372818

IUPAC(3-fluoro-2-methylphenyl) 4-[(1R)-1-[(5-chlorothiophene-2-carbonyl)amino]ethyl]piperidine-1-carboxylate
SMILESCc1c(F)cccc1OC(=O)N1CCC([C@@H](C)NC(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C20H22ClFN2O3S/c1-12-15(22)4-3-5-16(12)27-20(26)24-10-8-14(9-11-24)13(2)23-19(25)17-6-7-18(21)28-17/h3-7,13-14H,8-11H2,1-2H3,(H,23,25)/t13-/m1/s1
InChIKeyAMUIGBPFZNLIMY-CYBMUJFWSA-N
MW424.93 g/mol
LogP4.88
Rot. Bonds4

About (3-fluoro-2-methylphenyl) 4-[(1R)-1-[(5-chlorothiophene-2-carbonyl)amino]ethyl]piperidine-1-carboxylate

(3-fluoro-2-methylphenyl) 4-[(1R)-1-[(5-chlorothiophene-2-carbonyl)amino]ethyl]piperidine-1-carboxylate (PubChem CID 137372818) has the molecular formula C20H22ClFN2O3S and a molecular weight of 424.93 g/mol. Its IUPAC name is (3-fluoro-2-methylphenyl) 4-[(1R)-1-[(5-chlorothiophene-2-carbonyl)amino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(3-fluoro-2-methylphenyl) 4-[(1R)-1-[(5-chlorothiophene-2-carbonyl)amino]ethyl]piperidine-1-carboxylate
PubChem CID137372818
Molecular FormulaC20H22ClFN2O3S
Molecular Weight424.93 g/mol
Exact Mass424.10
IUPAC Name(3-fluoro-2-methylphenyl) 4-[(1R)-1-[(5-chlorothiophene-2-carbonyl)amino]ethyl]piperidine-1-carboxylate
SMILESCc1c(F)cccc1OC(=O)N1CCC([C@@H](C)NC(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C20H22ClFN2O3S/c1-12-15(22)4-3-5-16(12)27-20(26)24-10-8-14(9-11-24)13(2)23-19(25)17-6-7-18(21)28-17/h3-7,13-14H,8-11H2,1-2H3,(H,23,25)/t13-/m1/s1
InChIKeyAMUIGBPFZNLIMY-CYBMUJFWSA-N
XLogP4.88
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3-fluoro-2-methylphenyl) 4-[(1R)-1-[(5-chlorothiophene-2-carbonyl)amino]ethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

phenyl 4-[1-[(5-chlorothiophene-2-carbonyl)amino]ethyl]piperidine-1-carboxylate
CID 137372890
4-[1-[(5-chlorothiophene-2-carbonyl)amino]ethyl]piperidine-1-carboxylic acid
CID 137372825
(2,3-dimethyl-4-pyridinyl) 4-[(1R)-1-[(5-methylthiophene-2-carbonyl)amino]ethyl]piperidine-1-carboxylate
CID 137385725
phenyl 4-[(R)-[(5-chlorothiophene-2-carbonyl)amino]-cyclopropylmethyl]piperidine-1-carboxylate
CID 137372964
5-chloro-N-[(1S)-1-cyclohexylethyl]thiophene-2-carboxamide
CID 159200384
(3-fluoro-2-methylphenyl) 4-[1-[(4-fluorobenzoyl)amino]-4-methoxybutyl]piperidine-1-carboxylate
CID 137372955
tert-butyl 4-[2-[(5-chlorothiophene-2-carbonyl)amino]propyl]piperidine-1-carboxylate
CID 174994554
tert-butyl 4-[2-[(5-chlorothiophene-2-carbonyl)amino]-3-ethoxy-3-oxopropyl]piperidine-1-carboxylate
CID 137373257
(2,3-dimethylphenyl) 4-[1-[(4-fluorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate
CID 137372923
(2-methyl-3-pyridinyl) 4-[(1R)-1-[(5-methylthiophene-2-carbonyl)amino]propyl]piperidine-1-carboxylate
CID 142509340
tert-butyl 4-[2-[(5-chlorothiophene-2-carbonyl)amino]-4-methylpentyl]piperidine-1-carboxylate
CID 137373033
N-[(1S)-1-cyclopropylethyl]-5-(4-fluorophenyl)thiophene-2-carboxamide
CID 30796420

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-2-methylphenyl) 4-[(1R)-1-[(5-chlorothiophene-2-carbonyl)amino]ethyl]piperidine-1-carboxylate?
The IUPAC name of (3-fluoro-2-methylphenyl) 4-[(1R)-1-[(5-chlorothiophene-2-carbonyl)amino]ethyl]piperidine-1-carboxylate (CID 137372818) is (3-fluoro-2-methylphenyl) 4-[(1R)-1-[(5-chlorothiophene-2-carbonyl)amino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for (3-fluoro-2-methylphenyl) 4-[(1R)-1-[(5-chlorothiophene-2-carbonyl)amino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for (3-fluoro-2-methylphenyl) 4-[(1R)-1-[(5-chlorothiophene-2-carbonyl)amino]ethyl]piperidine-1-carboxylate is Cc1c(F)cccc1OC(=O)N1CCC([C@@H](C)NC(=O)c2ccc(Cl)s2)CC1.
What is the InChIKey of (3-fluoro-2-methylphenyl) 4-[(1R)-1-[(5-chlorothiophene-2-carbonyl)amino]ethyl]piperidine-1-carboxylate?
The InChIKey is AMUIGBPFZNLIMY-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H22ClFN2O3S/c1-12-15(22)4-3-5-16(12)27-20(26)24-10-8-14(9-11-24)13(2)23-19(25)17-6-7-18(21)28-17/h3-7,13-14H,8-11H2,1-2H3,(H,23,25)/t13-/m1/s1.
What are the key properties of (3-fluoro-2-methylphenyl) 4-[(1R)-1-[(5-chlorothiophene-2-carbonyl)amino]ethyl]piperidine-1-carboxylate?
(3-fluoro-2-methylphenyl) 4-[(1R)-1-[(5-chlorothiophene-2-carbonyl)amino]ethyl]piperidine-1-carboxylate has a molecular weight of 424.93 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-2-methylphenyl) 4-[(1R)-1-[(5-chlorothiophene-2-carbonyl)amino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 137372818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).