(2R)-2-fluoro-N-[2-fluoro-4-(trifluoromethoxy)phenyl]-N-[(2S)-1-(oxan-4-ylamino)-1-oxo-2-pyrimidin-5-ylpropan-2-yl]cyclopropane-1-carboxamide

C23H23F5N4O4 — CID 174178039

IUPAC(2R)-2-fluoro-N-[2-fluoro-4-(trifluoromethoxy)phenyl]-N-[(2S)-1-(oxan-4-ylamino)-1-oxo-2-pyrimidin-5-ylpropan-2-yl]cyclopropane-1-carboxamide
SMILESC[C@@](C(=O)NC1CCOCC1)(c1cncnc1)N(C(=O)C1C[C@H]1F)c1ccc(OC(F)(F)F)cc1F
InChIInChI=1S/C23H23F5N4O4/c1-22(13-10-29-12-30-11-13,21(34)31-14-4-6-35-7-5-14)32(20(33)16-9-17(16)24)19-3-2-15(8-18(19)25)36-23(26,27)28/h2-3,8,10-12,14,16-17H,4-7,9H2,1H3,(H,31,34)/t16?,17-,22+/m1/s1
InChIKeyZFGRQBUMCKEQMV-FNQQBUSASA-N
MW514.45 g/mol
LogP3.42
Rot. Bonds7

About (2R)-2-fluoro-N-[2-fluoro-4-(trifluoromethoxy)phenyl]-N-[(2S)-1-(oxan-4-ylamino)-1-oxo-2-pyrimidin-5-ylpropan-2-yl]cyclopropane-1-carboxamide

(2R)-2-fluoro-N-[2-fluoro-4-(trifluoromethoxy)phenyl]-N-[(2S)-1-(oxan-4-ylamino)-1-oxo-2-pyrimidin-5-ylpropan-2-yl]cyclopropane-1-carboxamide (PubChem CID 174178039) has the molecular formula C23H23F5N4O4 and a molecular weight of 514.45 g/mol. Its IUPAC name is (2R)-2-fluoro-N-[2-fluoro-4-(trifluoromethoxy)phenyl]-N-[(2S)-1-(oxan-4-ylamino)-1-oxo-2-pyrimidin-5-ylpropan-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name(2R)-2-fluoro-N-[2-fluoro-4-(trifluoromethoxy)phenyl]-N-[(2S)-1-(oxan-4-ylamino)-1-oxo-2-pyrimidin-5-ylpropan-2-yl]cyclopropane-1-carboxamide
PubChem CID174178039
Molecular FormulaC23H23F5N4O4
Molecular Weight514.45 g/mol
Exact Mass514.16
IUPAC Name(2R)-2-fluoro-N-[2-fluoro-4-(trifluoromethoxy)phenyl]-N-[(2S)-1-(oxan-4-ylamino)-1-oxo-2-pyrimidin-5-ylpropan-2-yl]cyclopropane-1-carboxamide
SMILESC[C@@](C(=O)NC1CCOCC1)(c1cncnc1)N(C(=O)C1C[C@H]1F)c1ccc(OC(F)(F)F)cc1F
InChIInChI=1S/C23H23F5N4O4/c1-22(13-10-29-12-30-11-13,21(34)31-14-4-6-35-7-5-14)32(20(33)16-9-17(16)24)19-3-2-15(8-18(19)25)36-23(26,27)28/h2-3,8,10-12,14,16-17H,4-7,9H2,1H3,(H,31,34)/t16?,17-,22+/m1/s1
InChIKeyZFGRQBUMCKEQMV-FNQQBUSASA-N
XLogP3.42
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.45
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1S,2R,3S)-2-fluoro-N-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methyl-N-[(2R)-1-(oxan-4-ylamino)-1-oxo-2-pyrimidin-5-ylpropan-2-yl]cyclopropane-1-carboxamide
CID 174178037
(2S)-2-[4-[chloro(difluoro)methoxy]-N-[(2R)-2-chloro-2-fluoroacetyl]anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide
CID 168511507
(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethoxy)anilino]-N-[(4S)-2,2-dimethyloxan-4-yl]-2-pyrimidin-5-ylpropanamide
CID 168511499
(2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethoxy)anilino]-N-[(2R,4S)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]-2-pyrimidin-5-ylpropanamide
CID 174177184
CID 174072278
CID 174072278
2-fluoro-N,N-dimethyl-4-(trifluoromethoxy)aniline
CID 118847370
1-[1-(oxane-4-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 118395974
2-[N-(2-chloroacetyl)-4-(1,2-oxazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide
CID 162533838
N-cyclopropylacetamide;N-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]piperidine-1-carboxamide
CID 170731606
2-[4-(2-aminoethoxy)pyrazol-1-yl]-2-methyl-N-(oxan-4-yl)propanamide
CID 171364862
[(1S)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 142826940
N-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]acetamide
CID 60583825

Frequently Asked Questions

What is the IUPAC name of (2R)-2-fluoro-N-[2-fluoro-4-(trifluoromethoxy)phenyl]-N-[(2S)-1-(oxan-4-ylamino)-1-oxo-2-pyrimidin-5-ylpropan-2-yl]cyclopropane-1-carboxamide?
The IUPAC name of (2R)-2-fluoro-N-[2-fluoro-4-(trifluoromethoxy)phenyl]-N-[(2S)-1-(oxan-4-ylamino)-1-oxo-2-pyrimidin-5-ylpropan-2-yl]cyclopropane-1-carboxamide (CID 174178039) is (2R)-2-fluoro-N-[2-fluoro-4-(trifluoromethoxy)phenyl]-N-[(2S)-1-(oxan-4-ylamino)-1-oxo-2-pyrimidin-5-ylpropan-2-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for (2R)-2-fluoro-N-[2-fluoro-4-(trifluoromethoxy)phenyl]-N-[(2S)-1-(oxan-4-ylamino)-1-oxo-2-pyrimidin-5-ylpropan-2-yl]cyclopropane-1-carboxamide?
The canonical SMILES for (2R)-2-fluoro-N-[2-fluoro-4-(trifluoromethoxy)phenyl]-N-[(2S)-1-(oxan-4-ylamino)-1-oxo-2-pyrimidin-5-ylpropan-2-yl]cyclopropane-1-carboxamide is C[C@@](C(=O)NC1CCOCC1)(c1cncnc1)N(C(=O)C1C[C@H]1F)c1ccc(OC(F)(F)F)cc1F.
What is the InChIKey of (2R)-2-fluoro-N-[2-fluoro-4-(trifluoromethoxy)phenyl]-N-[(2S)-1-(oxan-4-ylamino)-1-oxo-2-pyrimidin-5-ylpropan-2-yl]cyclopropane-1-carboxamide?
The InChIKey is ZFGRQBUMCKEQMV-FNQQBUSASA-N. The full InChI is InChI=1S/C23H23F5N4O4/c1-22(13-10-29-12-30-11-13,21(34)31-14-4-6-35-7-5-14)32(20(33)16-9-17(16)24)19-3-2-15(8-18(19)25)36-23(26,27)28/h2-3,8,10-12,14,16-17H,4-7,9H2,1H3,(H,31,34)/t16?,17-,22+/m1/s1.
What are the key properties of (2R)-2-fluoro-N-[2-fluoro-4-(trifluoromethoxy)phenyl]-N-[(2S)-1-(oxan-4-ylamino)-1-oxo-2-pyrimidin-5-ylpropan-2-yl]cyclopropane-1-carboxamide?
(2R)-2-fluoro-N-[2-fluoro-4-(trifluoromethoxy)phenyl]-N-[(2S)-1-(oxan-4-ylamino)-1-oxo-2-pyrimidin-5-ylpropan-2-yl]cyclopropane-1-carboxamide has a molecular weight of 514.45 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-fluoro-N-[2-fluoro-4-(trifluoromethoxy)phenyl]-N-[(2S)-1-(oxan-4-ylamino)-1-oxo-2-pyrimidin-5-ylpropan-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 174178039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).