N-[6-[4-[2-(3,5-difluorophenyl)-2-hydroxyacetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

C34H33F5N6O4 — CID 46207904

IUPACN-[6-[4-[2-(3,5-difluorophenyl)-2-hydroxyacetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESO=C(Nc1ccc(N2CCCN(C(=O)C(O)c3cc(F)cc(F)c3)CC2)nc1)c1oc(N2CCC(c3ccccc3)CC2)nc1C(F)(F)F
InChIInChI=1S/C34H33F5N6O4/c35-24-17-23(18-25(36)19-24)28(46)32(48)44-12-4-11-43(15-16-44)27-8-7-26(20-40-27)41-31(47)29-30(34(37,38)39)42-33(49-29)45-13-9-22(10-14-45)21-5-2-1-3-6-21/h1-3,5-8,17-20,22,28,46H,4,9-16H2,(H,41,47)
InChIKeyAVBRNQNRSQGUTN-UHFFFAOYSA-N
MW684.67 g/mol
LogP5.78
Rot. Bonds7

About N-[6-[4-[2-(3,5-difluorophenyl)-2-hydroxyacetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

N-[6-[4-[2-(3,5-difluorophenyl)-2-hydroxyacetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (PubChem CID 46207904) has the molecular formula C34H33F5N6O4 and a molecular weight of 684.67 g/mol. Its IUPAC name is N-[6-[4-[2-(3,5-difluorophenyl)-2-hydroxyacetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[6-[4-[2-(3,5-difluorophenyl)-2-hydroxyacetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
PubChem CID46207904
Molecular FormulaC34H33F5N6O4
Molecular Weight684.67 g/mol
Exact Mass684.25
IUPAC NameN-[6-[4-[2-(3,5-difluorophenyl)-2-hydroxyacetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESO=C(Nc1ccc(N2CCCN(C(=O)C(O)c3cc(F)cc(F)c3)CC2)nc1)c1oc(N2CCC(c3ccccc3)CC2)nc1C(F)(F)F
InChIInChI=1S/C34H33F5N6O4/c35-24-17-23(18-25(36)19-24)28(46)32(48)44-12-4-11-43(15-16-44)27-8-7-26(20-40-27)41-31(47)29-30(34(37,38)39)42-33(49-29)45-13-9-22(10-14-45)21-5-2-1-3-6-21/h1-3,5-8,17-20,22,28,46H,4,9-16H2,(H,41,47)
InChIKeyAVBRNQNRSQGUTN-UHFFFAOYSA-N
XLogP5.78
TPSA115.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.67
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[6-[4-[2-(3,5-difluorophenyl)-2-hydroxyacetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[2-(3,5-difluorophenyl)-2-hydroxyacetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[6-[4-[2-(3,5-difluorophenyl)-2-hydroxyacetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (CID 46207904) is N-[6-[4-[2-(3,5-difluorophenyl)-2-hydroxyacetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[6-[4-[2-(3,5-difluorophenyl)-2-hydroxyacetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[6-[4-[2-(3,5-difluorophenyl)-2-hydroxyacetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is O=C(Nc1ccc(N2CCCN(C(=O)C(O)c3cc(F)cc(F)c3)CC2)nc1)c1oc(N2CCC(c3ccccc3)CC2)nc1C(F)(F)F.
What is the InChIKey of N-[6-[4-[2-(3,5-difluorophenyl)-2-hydroxyacetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The InChIKey is AVBRNQNRSQGUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F5N6O4/c35-24-17-23(18-25(36)19-24)28(46)32(48)44-12-4-11-43(15-16-44)27-8-7-26(20-40-27)41-31(47)29-30(34(37,38)39)42-33(49-29)45-13-9-22(10-14-45)21-5-2-1-3-6-21/h1-3,5-8,17-20,22,28,46H,4,9-16H2,(H,41,47).
What are the key properties of N-[6-[4-[2-(3,5-difluorophenyl)-2-hydroxyacetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
N-[6-[4-[2-(3,5-difluorophenyl)-2-hydroxyacetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide has a molecular weight of 684.67 g/mol, XLogP of 5.78, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[2-(3,5-difluorophenyl)-2-hydroxyacetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 46207904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).