N-[6-(3,5-difluorophenyl)-3-pyridinyl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide

C27H23F5N4O4 — CID 86292247

IUPACN-[6-(3,5-difluorophenyl)-3-pyridinyl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide
SMILESO=C(Nc1ccc(-c2cc(F)cc(F)c2)nc1)c1ccc(OC(F)(F)F)c(NC(=O)C2(N3CCOCC3)CC2)c1
InChIInChI=1S/C27H23F5N4O4/c28-18-11-17(12-19(29)14-18)21-3-2-20(15-33-21)34-24(37)16-1-4-23(40-27(30,31)32)22(13-16)35-25(38)26(5-6-26)36-7-9-39-10-8-36/h1-4,11-15H,5-10H2,(H,34,37)(H,35,38)
InChIKeyMLVCMJLSFJONIA-UHFFFAOYSA-N
MW562.50 g/mol
LogP4.98
Rot. Bonds7

About N-[6-(3,5-difluorophenyl)-3-pyridinyl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide

N-[6-(3,5-difluorophenyl)-3-pyridinyl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide (PubChem CID 86292247) has the molecular formula C27H23F5N4O4 and a molecular weight of 562.50 g/mol. Its IUPAC name is N-[6-(3,5-difluorophenyl)-3-pyridinyl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[6-(3,5-difluorophenyl)-3-pyridinyl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide
PubChem CID86292247
Molecular FormulaC27H23F5N4O4
Molecular Weight562.50 g/mol
Exact Mass562.16
IUPAC NameN-[6-(3,5-difluorophenyl)-3-pyridinyl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide
SMILESO=C(Nc1ccc(-c2cc(F)cc(F)c2)nc1)c1ccc(OC(F)(F)F)c(NC(=O)C2(N3CCOCC3)CC2)c1
InChIInChI=1S/C27H23F5N4O4/c28-18-11-17(12-19(29)14-18)21-3-2-20(15-33-21)34-24(37)16-1-4-23(40-27(30,31)32)22(13-16)35-25(38)26(5-6-26)36-7-9-39-10-8-36/h1-4,11-15H,5-10H2,(H,34,37)(H,35,38)
InChIKeyMLVCMJLSFJONIA-UHFFFAOYSA-N
XLogP4.98
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.50
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-(3,5-difluorophenyl)-3-pyridinyl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[6-(3,5-difluorophenyl)-3-pyridinyl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide (CID 86292247) is N-[6-(3,5-difluorophenyl)-3-pyridinyl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[6-(3,5-difluorophenyl)-3-pyridinyl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[6-(3,5-difluorophenyl)-3-pyridinyl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide is O=C(Nc1ccc(-c2cc(F)cc(F)c2)nc1)c1ccc(OC(F)(F)F)c(NC(=O)C2(N3CCOCC3)CC2)c1.
What is the InChIKey of N-[6-(3,5-difluorophenyl)-3-pyridinyl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide?
The InChIKey is MLVCMJLSFJONIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F5N4O4/c28-18-11-17(12-19(29)14-18)21-3-2-20(15-33-21)34-24(37)16-1-4-23(40-27(30,31)32)22(13-16)35-25(38)26(5-6-26)36-7-9-39-10-8-36/h1-4,11-15H,5-10H2,(H,34,37)(H,35,38).
What are the key properties of N-[6-(3,5-difluorophenyl)-3-pyridinyl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide?
N-[6-(3,5-difluorophenyl)-3-pyridinyl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide has a molecular weight of 562.50 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3,5-difluorophenyl)-3-pyridinyl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 86292247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).