N-cyclobutyl-2-fluoro-6-[4-[(1R)-1-[[1-(3,3,3-trifluoropropanoylamino)cyclopropanecarbonyl]amino]ethyl]phenyl]benzamide

C26H27F4N3O3 — CID 10128351

IUPACN-cyclobutyl-2-fluoro-6-[4-[(1R)-1-[[1-(3,3,3-trifluoropropanoylamino)cyclopropanecarbonyl]amino]ethyl]phenyl]benzamide
SMILESC[C@@H](NC(=O)C1(NC(=O)CC(F)(F)F)CC1)c1ccc(-c2cccc(F)c2C(=O)NC2CCC2)cc1
InChIInChI=1S/C26H27F4N3O3/c1-15(31-24(36)25(12-13-25)33-21(34)14-26(28,29)30)16-8-10-17(11-9-16)19-6-3-7-20(27)22(19)23(35)32-18-4-2-5-18/h3,6-11,15,18H,2,4-5,12-14H2,1H3,(H,31,36)(H,32,35)(H,33,34)/t15-/m1/s1
InChIKeyWJIPUMFHMIROFF-OAHLLOKOSA-N
MW505.51 g/mol
LogP4.55
Rot. Bonds8

About N-cyclobutyl-2-fluoro-6-[4-[(1R)-1-[[1-(3,3,3-trifluoropropanoylamino)cyclopropanecarbonyl]amino]ethyl]phenyl]benzamide

N-cyclobutyl-2-fluoro-6-[4-[(1R)-1-[[1-(3,3,3-trifluoropropanoylamino)cyclopropanecarbonyl]amino]ethyl]phenyl]benzamide (PubChem CID 10128351) has the molecular formula C26H27F4N3O3 and a molecular weight of 505.51 g/mol. Its IUPAC name is N-cyclobutyl-2-fluoro-6-[4-[(1R)-1-[[1-(3,3,3-trifluoropropanoylamino)cyclopropanecarbonyl]amino]ethyl]phenyl]benzamide.

Molecular Properties

Compound NameN-cyclobutyl-2-fluoro-6-[4-[(1R)-1-[[1-(3,3,3-trifluoropropanoylamino)cyclopropanecarbonyl]amino]ethyl]phenyl]benzamide
PubChem CID10128351
Molecular FormulaC26H27F4N3O3
Molecular Weight505.51 g/mol
Exact Mass505.20
IUPAC NameN-cyclobutyl-2-fluoro-6-[4-[(1R)-1-[[1-(3,3,3-trifluoropropanoylamino)cyclopropanecarbonyl]amino]ethyl]phenyl]benzamide
SMILESC[C@@H](NC(=O)C1(NC(=O)CC(F)(F)F)CC1)c1ccc(-c2cccc(F)c2C(=O)NC2CCC2)cc1
InChIInChI=1S/C26H27F4N3O3/c1-15(31-24(36)25(12-13-25)33-21(34)14-26(28,29)30)16-8-10-17(11-9-16)19-6-3-7-20(27)22(19)23(35)32-18-4-2-5-18/h3,6-11,15,18H,2,4-5,12-14H2,1H3,(H,31,36)(H,32,35)(H,33,34)/t15-/m1/s1
InChIKeyWJIPUMFHMIROFF-OAHLLOKOSA-N
XLogP4.55
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.51
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclooctyl-2-fluoro-6-hydroxybenzamide
CID 107015091
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CID 10480513
2-fluoro-6-hydroxy-N-(3-methylcyclohexyl)benzamide
CID 104916812
N-[2-[1-[4-(2-chloro-3-fluorophenyl)phenyl]ethylamino]-3-pyridinyl]-3,3,3-trifluoropropanamide
CID 10366575
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CID 18146670
N-[(1R)-1-cyclohexylethyl]-2-[4-(2-fluorophenyl)phenyl]acetamide
CID 59529154
2-fluoro-6-hydroxy-N-[4-(propylamino)cyclohexyl]benzamide
CID 107014639
3-(cyclohexylcarbamoylamino)-N-[(1S)-1-(4-ethylphenyl)ethyl]propanamide
CID 25469562
3-(cyclohexylcarbamoylamino)-N-[(1R)-1-(4-ethylphenyl)ethyl]propanamide
CID 25469560
N-[(1S)-1-(4-bromophenyl)ethyl]-2,6-difluorobenzamide
CID 26072463
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CID 47322191
N-[(1R)-1-(4-bromophenyl)ethyl]-2,6-difluorobenzamide
CID 26072462

Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-2-fluoro-6-[4-[(1R)-1-[[1-(3,3,3-trifluoropropanoylamino)cyclopropanecarbonyl]amino]ethyl]phenyl]benzamide?
The IUPAC name of N-cyclobutyl-2-fluoro-6-[4-[(1R)-1-[[1-(3,3,3-trifluoropropanoylamino)cyclopropanecarbonyl]amino]ethyl]phenyl]benzamide (CID 10128351) is N-cyclobutyl-2-fluoro-6-[4-[(1R)-1-[[1-(3,3,3-trifluoropropanoylamino)cyclopropanecarbonyl]amino]ethyl]phenyl]benzamide.
What is the SMILES notation for N-cyclobutyl-2-fluoro-6-[4-[(1R)-1-[[1-(3,3,3-trifluoropropanoylamino)cyclopropanecarbonyl]amino]ethyl]phenyl]benzamide?
The canonical SMILES for N-cyclobutyl-2-fluoro-6-[4-[(1R)-1-[[1-(3,3,3-trifluoropropanoylamino)cyclopropanecarbonyl]amino]ethyl]phenyl]benzamide is C[C@@H](NC(=O)C1(NC(=O)CC(F)(F)F)CC1)c1ccc(-c2cccc(F)c2C(=O)NC2CCC2)cc1.
What is the InChIKey of N-cyclobutyl-2-fluoro-6-[4-[(1R)-1-[[1-(3,3,3-trifluoropropanoylamino)cyclopropanecarbonyl]amino]ethyl]phenyl]benzamide?
The InChIKey is WJIPUMFHMIROFF-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H27F4N3O3/c1-15(31-24(36)25(12-13-25)33-21(34)14-26(28,29)30)16-8-10-17(11-9-16)19-6-3-7-20(27)22(19)23(35)32-18-4-2-5-18/h3,6-11,15,18H,2,4-5,12-14H2,1H3,(H,31,36)(H,32,35)(H,33,34)/t15-/m1/s1.
What are the key properties of N-cyclobutyl-2-fluoro-6-[4-[(1R)-1-[[1-(3,3,3-trifluoropropanoylamino)cyclopropanecarbonyl]amino]ethyl]phenyl]benzamide?
N-cyclobutyl-2-fluoro-6-[4-[(1R)-1-[[1-(3,3,3-trifluoropropanoylamino)cyclopropanecarbonyl]amino]ethyl]phenyl]benzamide has a molecular weight of 505.51 g/mol, XLogP of 4.55, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-2-fluoro-6-[4-[(1R)-1-[[1-(3,3,3-trifluoropropanoylamino)cyclopropanecarbonyl]amino]ethyl]phenyl]benzamide is sourced from PubChem (CID 10128351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).