N-[1,1-dicyclohexyl-3-[2-fluoro-4-[1-oxo-1-(1,2,2,3,3-pentafluoropropylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

C34H45F6N5O3 — CID 175570768

IUPACN-[1,1-dicyclohexyl-3-[2-fluoro-4-[1-oxo-1-(1,2,2,3,3-pentafluoropropylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C(=O)NC(F)C(F)(F)C(F)F)c1ccc(NC(=O)C(NC(=O)c2ccnn2C(C)C)C(C2CCCCC2)C2CCCCC2)c(F)c1
InChIInChI=1S/C34H45F6N5O3/c1-19(2)45-26(16-17-41-45)30(47)43-28(27(21-10-6-4-7-11-21)22-12-8-5-9-13-22)31(48)42-25-15-14-23(18-24(25)35)20(3)29(46)44-33(38)34(39,40)32(36)37/h14-22,27-28,32-33H,4-13H2,1-3H3,(H,42,48)(H,43,47)(H,44,46)
InChIKeySOQMZBZXHNNPKP-UHFFFAOYSA-N
MW685.75 g/mol
LogP7.53
Rot. Bonds13

About N-[1,1-dicyclohexyl-3-[2-fluoro-4-[1-oxo-1-(1,2,2,3,3-pentafluoropropylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

N-[1,1-dicyclohexyl-3-[2-fluoro-4-[1-oxo-1-(1,2,2,3,3-pentafluoropropylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 175570768) has the molecular formula C34H45F6N5O3 and a molecular weight of 685.75 g/mol. Its IUPAC name is N-[1,1-dicyclohexyl-3-[2-fluoro-4-[1-oxo-1-(1,2,2,3,3-pentafluoropropylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1,1-dicyclohexyl-3-[2-fluoro-4-[1-oxo-1-(1,2,2,3,3-pentafluoropropylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
PubChem CID175570768
Molecular FormulaC34H45F6N5O3
Molecular Weight685.75 g/mol
Exact Mass685.34
IUPAC NameN-[1,1-dicyclohexyl-3-[2-fluoro-4-[1-oxo-1-(1,2,2,3,3-pentafluoropropylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C(=O)NC(F)C(F)(F)C(F)F)c1ccc(NC(=O)C(NC(=O)c2ccnn2C(C)C)C(C2CCCCC2)C2CCCCC2)c(F)c1
InChIInChI=1S/C34H45F6N5O3/c1-19(2)45-26(16-17-41-45)30(47)43-28(27(21-10-6-4-7-11-21)22-12-8-5-9-13-22)31(48)42-25-15-14-23(18-24(25)35)20(3)29(46)44-33(38)34(39,40)32(36)37/h14-22,27-28,32-33H,4-13H2,1-3H3,(H,42,48)(H,43,47)(H,44,46)
InChIKeySOQMZBZXHNNPKP-UHFFFAOYSA-N
XLogP7.53
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.75
LogP ≤ 57.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1,1-dicyclohexyl-3-[2-fluoro-4-[1-oxo-1-(1,2,2,3,3-pentafluoropropylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of N-[1,1-dicyclohexyl-3-[2-fluoro-4-[1-oxo-1-(1,2,2,3,3-pentafluoropropylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (CID 175570768) is N-[1,1-dicyclohexyl-3-[2-fluoro-4-[1-oxo-1-(1,2,2,3,3-pentafluoropropylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-[1,1-dicyclohexyl-3-[2-fluoro-4-[1-oxo-1-(1,2,2,3,3-pentafluoropropylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for N-[1,1-dicyclohexyl-3-[2-fluoro-4-[1-oxo-1-(1,2,2,3,3-pentafluoropropylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is CC(C(=O)NC(F)C(F)(F)C(F)F)c1ccc(NC(=O)C(NC(=O)c2ccnn2C(C)C)C(C2CCCCC2)C2CCCCC2)c(F)c1.
What is the InChIKey of N-[1,1-dicyclohexyl-3-[2-fluoro-4-[1-oxo-1-(1,2,2,3,3-pentafluoropropylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is SOQMZBZXHNNPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45F6N5O3/c1-19(2)45-26(16-17-41-45)30(47)43-28(27(21-10-6-4-7-11-21)22-12-8-5-9-13-22)31(48)42-25-15-14-23(18-24(25)35)20(3)29(46)44-33(38)34(39,40)32(36)37/h14-22,27-28,32-33H,4-13H2,1-3H3,(H,42,48)(H,43,47)(H,44,46).
What are the key properties of N-[1,1-dicyclohexyl-3-[2-fluoro-4-[1-oxo-1-(1,2,2,3,3-pentafluoropropylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?
N-[1,1-dicyclohexyl-3-[2-fluoro-4-[1-oxo-1-(1,2,2,3,3-pentafluoropropylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 685.75 g/mol, XLogP of 7.53, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,1-dicyclohexyl-3-[2-fluoro-4-[1-oxo-1-(1,2,2,3,3-pentafluoropropylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 175570768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).