N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluoro-5-morpholin-4-yl-2-(piperidin-4-ylamino)benzamide

C25H30F4N4O2 — CID 176888794

IUPACN-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluoro-5-morpholin-4-yl-2-(piperidin-4-ylamino)benzamide
SMILESC[C@@H](NC(=O)c1cc(N2CCOCC2)c(F)cc1NC1CCNCC1)c1cccc(C(F)F)c1F
InChIInChI=1S/C25H30F4N4O2/c1-15(17-3-2-4-18(23(17)27)24(28)29)31-25(34)19-13-22(33-9-11-35-12-10-33)20(26)14-21(19)32-16-5-7-30-8-6-16/h2-4,13-16,24,30,32H,5-12H2,1H3,(H,31,34)/t15-/m1/s1
InChIKeyVQBXGFJVEPCKFF-OAHLLOKOSA-N
MW494.53 g/mol
LogP4.39
Rot. Bonds7

About N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluoro-5-morpholin-4-yl-2-(piperidin-4-ylamino)benzamide

N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluoro-5-morpholin-4-yl-2-(piperidin-4-ylamino)benzamide (PubChem CID 176888794) has the molecular formula C25H30F4N4O2 and a molecular weight of 494.53 g/mol. Its IUPAC name is N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluoro-5-morpholin-4-yl-2-(piperidin-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluoro-5-morpholin-4-yl-2-(piperidin-4-ylamino)benzamide
PubChem CID176888794
Molecular FormulaC25H30F4N4O2
Molecular Weight494.53 g/mol
Exact Mass494.23
IUPAC NameN-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluoro-5-morpholin-4-yl-2-(piperidin-4-ylamino)benzamide
SMILESC[C@@H](NC(=O)c1cc(N2CCOCC2)c(F)cc1NC1CCNCC1)c1cccc(C(F)F)c1F
InChIInChI=1S/C25H30F4N4O2/c1-15(17-3-2-4-18(23(17)27)24(28)29)31-25(34)19-13-22(33-9-11-35-12-10-33)20(26)14-21(19)32-16-5-7-30-8-6-16/h2-4,13-16,24,30,32H,5-12H2,1H3,(H,31,34)/t15-/m1/s1
InChIKeyVQBXGFJVEPCKFF-OAHLLOKOSA-N
XLogP4.39
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluoro-5-morpholin-4-yl-2-(piperidin-4-ylamino)benzamide?
The IUPAC name of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluoro-5-morpholin-4-yl-2-(piperidin-4-ylamino)benzamide (CID 176888794) is N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluoro-5-morpholin-4-yl-2-(piperidin-4-ylamino)benzamide.
What is the SMILES notation for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluoro-5-morpholin-4-yl-2-(piperidin-4-ylamino)benzamide?
The canonical SMILES for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluoro-5-morpholin-4-yl-2-(piperidin-4-ylamino)benzamide is C[C@@H](NC(=O)c1cc(N2CCOCC2)c(F)cc1NC1CCNCC1)c1cccc(C(F)F)c1F.
What is the InChIKey of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluoro-5-morpholin-4-yl-2-(piperidin-4-ylamino)benzamide?
The InChIKey is VQBXGFJVEPCKFF-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H30F4N4O2/c1-15(17-3-2-4-18(23(17)27)24(28)29)31-25(34)19-13-22(33-9-11-35-12-10-33)20(26)14-21(19)32-16-5-7-30-8-6-16/h2-4,13-16,24,30,32H,5-12H2,1H3,(H,31,34)/t15-/m1/s1.
What are the key properties of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluoro-5-morpholin-4-yl-2-(piperidin-4-ylamino)benzamide?
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluoro-5-morpholin-4-yl-2-(piperidin-4-ylamino)benzamide has a molecular weight of 494.53 g/mol, XLogP of 4.39, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluoro-5-morpholin-4-yl-2-(piperidin-4-ylamino)benzamide is sourced from PubChem (CID 176888794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).