[(3R)-1-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]piperidin-3-yl] carbamate

C20H29F2N3O2 — CID 53318864

IUPAC[(3R)-1-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]piperidin-3-yl] carbamate
SMILESNC(=O)O[C@@H]1CCCN(C2CCC([C@H](N)Cc3cc(F)ccc3F)CC2)C1
InChIInChI=1S/C20H29F2N3O2/c21-15-5-8-18(22)14(10-15)11-19(23)13-3-6-16(7-4-13)25-9-1-2-17(12-25)27-20(24)26/h5,8,10,13,16-17,19H,1-4,6-7,9,11-12,23H2,(H2,24,26)/t13?,16?,17-,19-/m1/s1
InChIKeyVQWNDNUDIOMNPV-BZBZEQRQSA-N
MW381.47 g/mol
LogP2.95
Rot. Bonds5

About [(3R)-1-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]piperidin-3-yl] carbamate

[(3R)-1-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]piperidin-3-yl] carbamate (PubChem CID 53318864) has the molecular formula C20H29F2N3O2 and a molecular weight of 381.47 g/mol. Its IUPAC name is [(3R)-1-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]piperidin-3-yl] carbamate.

Molecular Properties

Compound Name[(3R)-1-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]piperidin-3-yl] carbamate
PubChem CID53318864
Molecular FormulaC20H29F2N3O2
Molecular Weight381.47 g/mol
Exact Mass381.22
IUPAC Name[(3R)-1-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]piperidin-3-yl] carbamate
SMILESNC(=O)O[C@@H]1CCCN(C2CCC([C@H](N)Cc3cc(F)ccc3F)CC2)C1
InChIInChI=1S/C20H29F2N3O2/c21-15-5-8-18(22)14(10-15)11-19(23)13-3-6-16(7-4-13)25-9-1-2-17(12-25)27-20(24)26/h5,8,10,13,16-17,19H,1-4,6-7,9,11-12,23H2,(H2,24,26)/t13?,16?,17-,19-/m1/s1
InChIKeyVQWNDNUDIOMNPV-BZBZEQRQSA-N
XLogP2.95
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(3R)-1-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]piperidin-3-yl] carbamate with MolForge

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Related Compounds

trans-(R)-1-(4-((R)-1-amino-2-(2,5-difluorophenyl)ethyl)cyclohexyl)piperidin-3-ol
CID 53322820
1-[4,4-Bis(4-fluorophenyl)butyl]-3-methoxypiperidin-4-amine
CID 13677828
(3R,4S)-1-[4,4-bis(4-fluorophenyl)butyl]-3-methoxypiperidin-4-amine
CID 13677829
(3R,4R)-1-[4,4-bis(4-fluorophenyl)butyl]-3-methoxypiperidin-4-amine
CID 13677830
1-[4,4-Bis(4-fluorophenyl)butyl]-4-ethoxycarbonylaminopiperidine
CID 13883285
(2S,3R)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-amine
CID 21362441
2-[[3-[(4-Fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-amine
CID 22318374
(3S,4S)-1-[4,4-bis(4-fluorophenyl)butyl]-3-methoxypiperidin-4-amine
CID 54459159
(3S,4R)-1-[4,4-bis(4-fluorophenyl)butyl]-3-methoxypiperidin-4-amine
CID 54459160
4-[1-Amino-2-(2,5-difluoro-phenyl)-ethyl]-piperidine-1-carboxylic acid tert-butyl ester
CID 59009363
(2R,3R,5R)-5-fluoro-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-amine
CID 68653735
(2R,3R,5R)-5-fluoro-2-[[3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-amine
CID 68653930

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]piperidin-3-yl] carbamate?
The IUPAC name of [(3R)-1-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]piperidin-3-yl] carbamate (CID 53318864) is [(3R)-1-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]piperidin-3-yl] carbamate.
What is the SMILES notation for [(3R)-1-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]piperidin-3-yl] carbamate?
The canonical SMILES for [(3R)-1-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]piperidin-3-yl] carbamate is NC(=O)O[C@@H]1CCCN(C2CCC([C@H](N)Cc3cc(F)ccc3F)CC2)C1.
What is the InChIKey of [(3R)-1-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]piperidin-3-yl] carbamate?
The InChIKey is VQWNDNUDIOMNPV-BZBZEQRQSA-N. The full InChI is InChI=1S/C20H29F2N3O2/c21-15-5-8-18(22)14(10-15)11-19(23)13-3-6-16(7-4-13)25-9-1-2-17(12-25)27-20(24)26/h5,8,10,13,16-17,19H,1-4,6-7,9,11-12,23H2,(H2,24,26)/t13?,16?,17-,19-/m1/s1.
What are the key properties of [(3R)-1-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]piperidin-3-yl] carbamate?
[(3R)-1-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]piperidin-3-yl] carbamate has a molecular weight of 381.47 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]piperidin-3-yl] carbamate is sourced from PubChem (CID 53318864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).