methyl N-[(1S,2R)-2-[(S)-cyano-[1-[3-(3-cyclopropylsulfonylphenyl)propanoyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate

C32H38FN3O5S — CID 146511740

IUPACmethyl N-[(1S,2R)-2-[(S)-cyano-[1-[3-(3-cyclopropylsulfonylphenyl)propanoyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate
SMILESCOC(=O)N[C@H]1CCC[C@@H]1[C@](C#N)(c1cccc(F)c1)C1CCN(C(=O)CCc2cccc(S(=O)(=O)C3CC3)c2)CC1
InChIInChI=1S/C32H38FN3O5S/c1-41-31(38)35-29-10-4-9-28(29)32(21-34,24-6-3-7-25(33)20-24)23-15-17-36(18-16-23)30(37)14-11-22-5-2-8-27(19-22)42(39,40)26-12-13-26/h2-3,5-8,19-20,23,26,28-29H,4,9-18H2,1H3,(H,35,38)/t28-,29-,32-/m0/s1
InChIKeyVRTDJEUVELXFTG-OLWNVYNHSA-N
MW595.74 g/mol
LogP4.92
Rot. Bonds9

About methyl N-[(1S,2R)-2-[(S)-cyano-[1-[3-(3-cyclopropylsulfonylphenyl)propanoyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate

methyl N-[(1S,2R)-2-[(S)-cyano-[1-[3-(3-cyclopropylsulfonylphenyl)propanoyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate (PubChem CID 146511740) has the molecular formula C32H38FN3O5S and a molecular weight of 595.74 g/mol. Its IUPAC name is methyl N-[(1S,2R)-2-[(S)-cyano-[1-[3-(3-cyclopropylsulfonylphenyl)propanoyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S,2R)-2-[(S)-cyano-[1-[3-(3-cyclopropylsulfonylphenyl)propanoyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate
PubChem CID146511740
Molecular FormulaC32H38FN3O5S
Molecular Weight595.74 g/mol
Exact Mass595.25
IUPAC Namemethyl N-[(1S,2R)-2-[(S)-cyano-[1-[3-(3-cyclopropylsulfonylphenyl)propanoyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate
SMILESCOC(=O)N[C@H]1CCC[C@@H]1[C@](C#N)(c1cccc(F)c1)C1CCN(C(=O)CCc2cccc(S(=O)(=O)C3CC3)c2)CC1
InChIInChI=1S/C32H38FN3O5S/c1-41-31(38)35-29-10-4-9-28(29)32(21-34,24-6-3-7-25(33)20-24)23-15-17-36(18-16-23)30(37)14-11-22-5-2-8-27(19-22)42(39,40)26-12-13-26/h2-3,5-8,19-20,23,26,28-29H,4,9-18H2,1H3,(H,35,38)/t28-,29-,32-/m0/s1
InChIKeyVRTDJEUVELXFTG-OLWNVYNHSA-N
XLogP4.92
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.74
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-(4-phenylbutanoyl)piperidin-4-yl]methyl]cyclopentyl]carbamate
CID 146511547
methyl N-[(1S,2R)-2-[(S)-cyano-[1-[1-(3-cyclopropylsulfonylphenyl)azetidine-3-carbonyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate
CID 146511743
methyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-[1-[2-(piperidin-1-ylmethyl)prop-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamate
CID 146866496
methyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-[3-(prop-2-enoylamino)cyclobutyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamate
CID 142446703
methyl N-[2-[cyano-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate
CID 145397343
[(1S,2R)-2-[(S)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]cyclopentyl]carbamic acid
CID 156513820
methyl N-[(1S,2R)-2-[cyano-(3-fluorophenyl)-[1-[[1-[4-[3-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamate
CID 156542465
N-[(1S,2R)-2-[(S)-cyano-[1-[[1-(4-cyclohexylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]prop-2-enamide
CID 142446686
[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[3-fluoro-1-[4-(1-prop-2-enoylazetidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamic acid
CID 156513774
[(1S,2R)-2-[cyano-(3-fluorophenyl)-[1-[[1-[4-(1-prop-2-enoylpiperidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamic acid
CID 156513745
methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[1-(4-cyclopropylsulfonylphenyl)piperidin-4-yl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
CID 162481564
methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[1-[3-(dimethylamino)propanoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
CID 146512353

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S,2R)-2-[(S)-cyano-[1-[3-(3-cyclopropylsulfonylphenyl)propanoyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate?
The IUPAC name of methyl N-[(1S,2R)-2-[(S)-cyano-[1-[3-(3-cyclopropylsulfonylphenyl)propanoyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate (CID 146511740) is methyl N-[(1S,2R)-2-[(S)-cyano-[1-[3-(3-cyclopropylsulfonylphenyl)propanoyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate.
What is the SMILES notation for methyl N-[(1S,2R)-2-[(S)-cyano-[1-[3-(3-cyclopropylsulfonylphenyl)propanoyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate?
The canonical SMILES for methyl N-[(1S,2R)-2-[(S)-cyano-[1-[3-(3-cyclopropylsulfonylphenyl)propanoyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate is COC(=O)N[C@H]1CCC[C@@H]1[C@](C#N)(c1cccc(F)c1)C1CCN(C(=O)CCc2cccc(S(=O)(=O)C3CC3)c2)CC1.
What is the InChIKey of methyl N-[(1S,2R)-2-[(S)-cyano-[1-[3-(3-cyclopropylsulfonylphenyl)propanoyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate?
The InChIKey is VRTDJEUVELXFTG-OLWNVYNHSA-N. The full InChI is InChI=1S/C32H38FN3O5S/c1-41-31(38)35-29-10-4-9-28(29)32(21-34,24-6-3-7-25(33)20-24)23-15-17-36(18-16-23)30(37)14-11-22-5-2-8-27(19-22)42(39,40)26-12-13-26/h2-3,5-8,19-20,23,26,28-29H,4,9-18H2,1H3,(H,35,38)/t28-,29-,32-/m0/s1.
What are the key properties of methyl N-[(1S,2R)-2-[(S)-cyano-[1-[3-(3-cyclopropylsulfonylphenyl)propanoyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate?
methyl N-[(1S,2R)-2-[(S)-cyano-[1-[3-(3-cyclopropylsulfonylphenyl)propanoyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate has a molecular weight of 595.74 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S,2R)-2-[(S)-cyano-[1-[3-(3-cyclopropylsulfonylphenyl)propanoyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate is sourced from PubChem (CID 146511740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).