[8-[(3,4,5-trifluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamic acid

C17H13F3N2O4 — CID 134348700

IUPAC[8-[(3,4,5-trifluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamic acid
SMILESO=C(O)NC1CCOc2c(C(=O)Nc3cc(F)c(F)c(F)c3)cccc21
InChIInChI=1S/C17H13F3N2O4/c18-11-6-8(7-12(19)14(11)20)21-16(23)10-3-1-2-9-13(22-17(24)25)4-5-26-15(9)10/h1-3,6-7,13,22H,4-5H2,(H,21,23)(H,24,25)
InChIKeyLGRYROIBNBFJGW-UHFFFAOYSA-N
MW366.30 g/mol
LogP3.45
Rot. Bonds3

About [8-[(3,4,5-trifluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamic acid

[8-[(3,4,5-trifluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamic acid (PubChem CID 134348700) has the molecular formula C17H13F3N2O4 and a molecular weight of 366.30 g/mol. Its IUPAC name is [8-[(3,4,5-trifluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamic acid.

Molecular Properties

Compound Name[8-[(3,4,5-trifluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamic acid
PubChem CID134348700
Molecular FormulaC17H13F3N2O4
Molecular Weight366.30 g/mol
Exact Mass366.08
IUPAC Name[8-[(3,4,5-trifluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamic acid
SMILESO=C(O)NC1CCOc2c(C(=O)Nc3cc(F)c(F)c(F)c3)cccc21
InChIInChI=1S/C17H13F3N2O4/c18-11-6-8(7-12(19)14(11)20)21-16(23)10-3-1-2-9-13(22-17(24)25)4-5-26-15(9)10/h1-3,6-7,13,22H,4-5H2,(H,21,23)(H,24,25)
InChIKeyLGRYROIBNBFJGW-UHFFFAOYSA-N
XLogP3.45
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.30
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[8-[[3-(trifluoromethyl)phenyl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamic acid
CID 134348344
[8-[(3,4-difluorophenyl)carbamoyl]-5-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamic acid
CID 134348569
N-(3,4-difluorophenyl)-4-hydroxy-3,4-dihydro-2H-chromene-8-carboxamide
CID 134348335
3-methoxypropyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 139340331
[8-[(3,4-difluorophenyl)carbamoyl]-5-fluorosulfanyl-3,4-dihydro-2H-chromen-4-yl]carbamic acid
CID 134348476
(4S)-4-[[(S)-tert-butylsulfinyl]amino]-N-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-chromene-8-carboxamide
CID 134348603
[(4S)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamic acid;hydrochloride
CID 134348406
1-pyridin-2-ylethyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 139328578
N-(3,4-difluorophenyl)-4-[(2-methylpyrazol-3-yl)methylamino]-3,4-dihydro-2H-chromene-8-carboxamide
CID 134348432
(3-chloro-2-pyridinyl)methyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate;hydrochloride
CID 142306109
(4S)-4-amino-N-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-chromene-8-carboxamide;hydrochloride
CID 134348459
N-(3,4-difluorophenyl)-4-pyridin-3-yl-3,4-dihydro-2H-chromene-8-carboxamide
CID 134348376

Frequently Asked Questions

What is the IUPAC name of [8-[(3,4,5-trifluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamic acid?
The IUPAC name of [8-[(3,4,5-trifluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamic acid (CID 134348700) is [8-[(3,4,5-trifluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamic acid.
What is the SMILES notation for [8-[(3,4,5-trifluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamic acid?
The canonical SMILES for [8-[(3,4,5-trifluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamic acid is O=C(O)NC1CCOc2c(C(=O)Nc3cc(F)c(F)c(F)c3)cccc21.
What is the InChIKey of [8-[(3,4,5-trifluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamic acid?
The InChIKey is LGRYROIBNBFJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O4/c18-11-6-8(7-12(19)14(11)20)21-16(23)10-3-1-2-9-13(22-17(24)25)4-5-26-15(9)10/h1-3,6-7,13,22H,4-5H2,(H,21,23)(H,24,25).
What are the key properties of [8-[(3,4,5-trifluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamic acid?
[8-[(3,4,5-trifluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamic acid has a molecular weight of 366.30 g/mol, XLogP of 3.45, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[(3,4,5-trifluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamic acid is sourced from PubChem (CID 134348700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).