propyl 4-[(2S,3S)-3-[(3-tert-butylphenyl)carbamoyl]-1-(2-fluoro-6-methylbenzoyl)piperidin-2-yl]cyclohexane-1-carboxylate

C34H45FN2O4 — CID 70826647

IUPACpropyl 4-[(2S,3S)-3-[(3-tert-butylphenyl)carbamoyl]-1-(2-fluoro-6-methylbenzoyl)piperidin-2-yl]cyclohexane-1-carboxylate
SMILESCCCOC(=O)C1CCC([C@H]2[C@@H](C(=O)Nc3cccc(C(C)(C)C)c3)CCCN2C(=O)c2c(C)cccc2F)CC1
InChIInChI=1S/C34H45FN2O4/c1-6-20-41-33(40)24-17-15-23(16-18-24)30-27(31(38)36-26-12-8-11-25(21-26)34(3,4)5)13-9-19-37(30)32(39)29-22(2)10-7-14-28(29)35/h7-8,10-12,14,21,23-24,27,30H,6,9,13,15-20H2,1-5H3,(H,36,38)/t23?,24?,27-,30-/m0/s1
InChIKeyAOKYBSISJOIGED-DMGIUNSMSA-N
MW564.74 g/mol
LogP7.05
Rot. Bonds7

About propyl 4-[(2S,3S)-3-[(3-tert-butylphenyl)carbamoyl]-1-(2-fluoro-6-methylbenzoyl)piperidin-2-yl]cyclohexane-1-carboxylate

propyl 4-[(2S,3S)-3-[(3-tert-butylphenyl)carbamoyl]-1-(2-fluoro-6-methylbenzoyl)piperidin-2-yl]cyclohexane-1-carboxylate (PubChem CID 70826647) has the molecular formula C34H45FN2O4 and a molecular weight of 564.74 g/mol. Its IUPAC name is propyl 4-[(2S,3S)-3-[(3-tert-butylphenyl)carbamoyl]-1-(2-fluoro-6-methylbenzoyl)piperidin-2-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namepropyl 4-[(2S,3S)-3-[(3-tert-butylphenyl)carbamoyl]-1-(2-fluoro-6-methylbenzoyl)piperidin-2-yl]cyclohexane-1-carboxylate
PubChem CID70826647
Molecular FormulaC34H45FN2O4
Molecular Weight564.74 g/mol
Exact Mass564.34
IUPAC Namepropyl 4-[(2S,3S)-3-[(3-tert-butylphenyl)carbamoyl]-1-(2-fluoro-6-methylbenzoyl)piperidin-2-yl]cyclohexane-1-carboxylate
SMILESCCCOC(=O)C1CCC([C@H]2[C@@H](C(=O)Nc3cccc(C(C)(C)C)c3)CCCN2C(=O)c2c(C)cccc2F)CC1
InChIInChI=1S/C34H45FN2O4/c1-6-20-41-33(40)24-17-15-23(16-18-24)30-27(31(38)36-26-12-8-11-25(21-26)34(3,4)5)13-9-19-37(30)32(39)29-22(2)10-7-14-28(29)35/h7-8,10-12,14,21,23-24,27,30H,6,9,13,15-20H2,1-5H3,(H,36,38)/t23?,24?,27-,30-/m0/s1
InChIKeyAOKYBSISJOIGED-DMGIUNSMSA-N
XLogP7.05
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.74
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide
CID 147838203
(2S,3S)-2-butyl-N-(3-tert-butylphenyl)-1-(2,6-dimethylbenzoyl)piperidine-3-carboxamide
CID 72547393
(2R)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(pyrrolidin-1-ylmethyl)phenyl]piperidine-3-carboxamide
CID 121382004
(3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(3-hydroxypropyl)phenyl]piperidine-3-carboxamide
CID 139317788
(2R)-N-(3-tert-butylphenyl)-2-[4-[(cyclobutylamino)methyl]phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide
CID 138526895
(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 59376161
N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(3-hydroxycyclopentyl)amino]phenyl]piperidine-3-carboxamide
CID 70880770
N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methyloxolan-3-yl)amino]phenyl]piperidine-3-carboxamide
CID 129074380
(3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methyloxolan-3-yl)amino]phenyl]piperidine-3-carboxamide
CID 147532780
(2R,3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]phenyl]piperidine-3-carboxamide
CID 70826890
(2S,3S)-N-(3-tert-butylphenyl)-1-(2,6-dimethylbenzoyl)-2-(4-methylcyclohexa-2,4-dien-1-yl)piperidine-3-carboxamide
CID 167114421
(2S)-N-(3-tert-butylphenyl)-2-cyclopentyl-1-[2-[ethyl(propyl)amino]benzoyl]piperidine-3-carboxamide
CID 121381974

Frequently Asked Questions

What is the IUPAC name of propyl 4-[(2S,3S)-3-[(3-tert-butylphenyl)carbamoyl]-1-(2-fluoro-6-methylbenzoyl)piperidin-2-yl]cyclohexane-1-carboxylate?
The IUPAC name of propyl 4-[(2S,3S)-3-[(3-tert-butylphenyl)carbamoyl]-1-(2-fluoro-6-methylbenzoyl)piperidin-2-yl]cyclohexane-1-carboxylate (CID 70826647) is propyl 4-[(2S,3S)-3-[(3-tert-butylphenyl)carbamoyl]-1-(2-fluoro-6-methylbenzoyl)piperidin-2-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for propyl 4-[(2S,3S)-3-[(3-tert-butylphenyl)carbamoyl]-1-(2-fluoro-6-methylbenzoyl)piperidin-2-yl]cyclohexane-1-carboxylate?
The canonical SMILES for propyl 4-[(2S,3S)-3-[(3-tert-butylphenyl)carbamoyl]-1-(2-fluoro-6-methylbenzoyl)piperidin-2-yl]cyclohexane-1-carboxylate is CCCOC(=O)C1CCC([C@H]2[C@@H](C(=O)Nc3cccc(C(C)(C)C)c3)CCCN2C(=O)c2c(C)cccc2F)CC1.
What is the InChIKey of propyl 4-[(2S,3S)-3-[(3-tert-butylphenyl)carbamoyl]-1-(2-fluoro-6-methylbenzoyl)piperidin-2-yl]cyclohexane-1-carboxylate?
The InChIKey is AOKYBSISJOIGED-DMGIUNSMSA-N. The full InChI is InChI=1S/C34H45FN2O4/c1-6-20-41-33(40)24-17-15-23(16-18-24)30-27(31(38)36-26-12-8-11-25(21-26)34(3,4)5)13-9-19-37(30)32(39)29-22(2)10-7-14-28(29)35/h7-8,10-12,14,21,23-24,27,30H,6,9,13,15-20H2,1-5H3,(H,36,38)/t23?,24?,27-,30-/m0/s1.
What are the key properties of propyl 4-[(2S,3S)-3-[(3-tert-butylphenyl)carbamoyl]-1-(2-fluoro-6-methylbenzoyl)piperidin-2-yl]cyclohexane-1-carboxylate?
propyl 4-[(2S,3S)-3-[(3-tert-butylphenyl)carbamoyl]-1-(2-fluoro-6-methylbenzoyl)piperidin-2-yl]cyclohexane-1-carboxylate has a molecular weight of 564.74 g/mol, XLogP of 7.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[(2S,3S)-3-[(3-tert-butylphenyl)carbamoyl]-1-(2-fluoro-6-methylbenzoyl)piperidin-2-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 70826647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).