[(2S)-5-amino-2-[(3-fluoro-2-methylphenyl)methylcarbamoyl-methylamino]pentyl] N-[5-(trifluoromethyl)-2-pyridinyl]carbamate

C22H27F4N5O3 — CID 162585684

IUPAC[(2S)-5-amino-2-[(3-fluoro-2-methylphenyl)methylcarbamoyl-methylamino]pentyl] N-[5-(trifluoromethyl)-2-pyridinyl]carbamate
SMILESCc1c(F)cccc1CNC(=O)N(C)[C@@H](CCCN)COC(=O)Nc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C22H27F4N5O3/c1-14-15(5-3-7-18(14)23)11-29-20(32)31(2)17(6-4-10-27)13-34-21(33)30-19-9-8-16(12-28-19)22(24,25)26/h3,5,7-9,12,17H,4,6,10-11,13,27H2,1-2H3,(H,29,32)(H,28,30,33)/t17-/m0/s1
InChIKeyOWEUSDJSHIQLPJ-KRWDZBQOSA-N
MW485.48 g/mol
LogP4.05
Rot. Bonds9

About [(2S)-5-amino-2-[(3-fluoro-2-methylphenyl)methylcarbamoyl-methylamino]pentyl] N-[5-(trifluoromethyl)-2-pyridinyl]carbamate

[(2S)-5-amino-2-[(3-fluoro-2-methylphenyl)methylcarbamoyl-methylamino]pentyl] N-[5-(trifluoromethyl)-2-pyridinyl]carbamate (PubChem CID 162585684) has the molecular formula C22H27F4N5O3 and a molecular weight of 485.48 g/mol. Its IUPAC name is [(2S)-5-amino-2-[(3-fluoro-2-methylphenyl)methylcarbamoyl-methylamino]pentyl] N-[5-(trifluoromethyl)-2-pyridinyl]carbamate.

Molecular Properties

Compound Name[(2S)-5-amino-2-[(3-fluoro-2-methylphenyl)methylcarbamoyl-methylamino]pentyl] N-[5-(trifluoromethyl)-2-pyridinyl]carbamate
PubChem CID162585684
Molecular FormulaC22H27F4N5O3
Molecular Weight485.48 g/mol
Exact Mass485.21
IUPAC Name[(2S)-5-amino-2-[(3-fluoro-2-methylphenyl)methylcarbamoyl-methylamino]pentyl] N-[5-(trifluoromethyl)-2-pyridinyl]carbamate
SMILESCc1c(F)cccc1CNC(=O)N(C)[C@@H](CCCN)COC(=O)Nc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C22H27F4N5O3/c1-14-15(5-3-7-18(14)23)11-29-20(32)31(2)17(6-4-10-27)13-34-21(33)30-19-9-8-16(12-28-19)22(24,25)26/h3,5,7-9,12,17H,4,6,10-11,13,27H2,1-2H3,(H,29,32)(H,28,30,33)/t17-/m0/s1
InChIKeyOWEUSDJSHIQLPJ-KRWDZBQOSA-N
XLogP4.05
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.48
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-6-[(5-chloro-2-pyridinyl)carbamoyloxy]-5-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]hexanoic acid
CID 66622381
[(2S)-5-amino-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]pentyl] N-(5-chloro-2-pyridinyl)carbamate;[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(1,3-dioxoisoindol-2-yl)pentyl] N-(5-chloro-2-pyridinyl)carbamate;hydrazine;sulfane
CID 160572025
[(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(1,3-dioxoisoindol-2-yl)pentyl] N-(5-chloro-2-pyridinyl)carbamate
CID 66623012
[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]hexyl] N-isoquinolin-3-ylcarbamate
CID 173001221
tert-butyl N-[(5S)-5-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexyl]carbamate
CID 149085090
(5S)-5-[(3-chloro-2-fluorophenyl)methylcarbamoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoic acid
CID 66622947
[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(ethylcarbamoylamino)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 173080973
ethyl 4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentanoate
CID 76655133
[(2S)-5-amino-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]pentyl] N-isoquinolin-3-ylcarbamate
CID 158113513
[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-6-(3-hydroxypropylcarbamoylamino)hexyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 163632241
methyl 4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentanoate
CID 66622174
[(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-pyridin-2-ylpropyl] N-isoquinolin-3-ylcarbamate
CID 66623039

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-amino-2-[(3-fluoro-2-methylphenyl)methylcarbamoyl-methylamino]pentyl] N-[5-(trifluoromethyl)-2-pyridinyl]carbamate?
The IUPAC name of [(2S)-5-amino-2-[(3-fluoro-2-methylphenyl)methylcarbamoyl-methylamino]pentyl] N-[5-(trifluoromethyl)-2-pyridinyl]carbamate (CID 162585684) is [(2S)-5-amino-2-[(3-fluoro-2-methylphenyl)methylcarbamoyl-methylamino]pentyl] N-[5-(trifluoromethyl)-2-pyridinyl]carbamate.
What is the SMILES notation for [(2S)-5-amino-2-[(3-fluoro-2-methylphenyl)methylcarbamoyl-methylamino]pentyl] N-[5-(trifluoromethyl)-2-pyridinyl]carbamate?
The canonical SMILES for [(2S)-5-amino-2-[(3-fluoro-2-methylphenyl)methylcarbamoyl-methylamino]pentyl] N-[5-(trifluoromethyl)-2-pyridinyl]carbamate is Cc1c(F)cccc1CNC(=O)N(C)[C@@H](CCCN)COC(=O)Nc1ccc(C(F)(F)F)cn1.
What is the InChIKey of [(2S)-5-amino-2-[(3-fluoro-2-methylphenyl)methylcarbamoyl-methylamino]pentyl] N-[5-(trifluoromethyl)-2-pyridinyl]carbamate?
The InChIKey is OWEUSDJSHIQLPJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27F4N5O3/c1-14-15(5-3-7-18(14)23)11-29-20(32)31(2)17(6-4-10-27)13-34-21(33)30-19-9-8-16(12-28-19)22(24,25)26/h3,5,7-9,12,17H,4,6,10-11,13,27H2,1-2H3,(H,29,32)(H,28,30,33)/t17-/m0/s1.
What are the key properties of [(2S)-5-amino-2-[(3-fluoro-2-methylphenyl)methylcarbamoyl-methylamino]pentyl] N-[5-(trifluoromethyl)-2-pyridinyl]carbamate?
[(2S)-5-amino-2-[(3-fluoro-2-methylphenyl)methylcarbamoyl-methylamino]pentyl] N-[5-(trifluoromethyl)-2-pyridinyl]carbamate has a molecular weight of 485.48 g/mol, XLogP of 4.05, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-amino-2-[(3-fluoro-2-methylphenyl)methylcarbamoyl-methylamino]pentyl] N-[5-(trifluoromethyl)-2-pyridinyl]carbamate is sourced from PubChem (CID 162585684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).