2-[(3,3-difluorocyclobutyl)methyl]-N-[1-(3,3-difluorocyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;N-[1-[1-[3-fluoro-4-(methylamino)phenyl]cyclopropyl]-2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]propanamide

C38H48F8N6O4 — CID 176980847

IUPAC2-[(3,3-difluorocyclobutyl)methyl]-N-[1-(3,3-difluorocyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;N-[1-[1-[3-fluoro-4-(methylamino)phenyl]cyclopropyl]-2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]propanamide
SMILESCCC(=O)NC(C(=O)N1CCC(C(F)(F)F)CC1)C1(c2ccc(NC)c(F)c2)CC1.O=CC(NC(=O)c1ccnn1CC1CC(F)(F)C1)C1CCCC(F)(F)C1
InChIInChI=1S/C21H27F4N3O2.C17H21F4N3O2/c1-3-17(29)27-18(19(30)28-10-6-13(7-11-28)21(23,24)25)20(8-9-20)14-4-5-16(26-2)15(22)12-14;18-16(19)4-1-2-12(8-16)13(10-25)23-15(26)14-3-5-22-24(14)9-11-6-17(20,21)7-11/h4-5,12-13,18,26H,3,6-11H2,1-2H3,(H,27,29);3,5,10-13H,1-2,4,6-9H2,(H,23,26)
InChIKeyJJCKDTPRXIWXKI-UHFFFAOYSA-N
MW804.82 g/mol
LogP6.65
Rot. Bonds12

About 2-[(3,3-difluorocyclobutyl)methyl]-N-[1-(3,3-difluorocyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;N-[1-[1-[3-fluoro-4-(methylamino)phenyl]cyclopropyl]-2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]propanamide

2-[(3,3-difluorocyclobutyl)methyl]-N-[1-(3,3-difluorocyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;N-[1-[1-[3-fluoro-4-(methylamino)phenyl]cyclopropyl]-2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]propanamide (PubChem CID 176980847) has the molecular formula C38H48F8N6O4 and a molecular weight of 804.82 g/mol. Its IUPAC name is 2-[(3,3-difluorocyclobutyl)methyl]-N-[1-(3,3-difluorocyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;N-[1-[1-[3-fluoro-4-(methylamino)phenyl]cyclopropyl]-2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]propanamide.

Molecular Properties

Compound Name2-[(3,3-difluorocyclobutyl)methyl]-N-[1-(3,3-difluorocyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;N-[1-[1-[3-fluoro-4-(methylamino)phenyl]cyclopropyl]-2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]propanamide
PubChem CID176980847
Molecular FormulaC38H48F8N6O4
Molecular Weight804.82 g/mol
Exact Mass804.36
IUPAC Name2-[(3,3-difluorocyclobutyl)methyl]-N-[1-(3,3-difluorocyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;N-[1-[1-[3-fluoro-4-(methylamino)phenyl]cyclopropyl]-2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]propanamide
SMILESCCC(=O)NC(C(=O)N1CCC(C(F)(F)F)CC1)C1(c2ccc(NC)c(F)c2)CC1.O=CC(NC(=O)c1ccnn1CC1CC(F)(F)C1)C1CCCC(F)(F)C1
InChIInChI=1S/C21H27F4N3O2.C17H21F4N3O2/c1-3-17(29)27-18(19(30)28-10-6-13(7-11-28)21(23,24)25)20(8-9-20)14-4-5-16(26-2)15(22)12-14;18-16(19)4-1-2-12(8-16)13(10-25)23-15(26)14-3-5-22-24(14)9-11-6-17(20,21)7-11/h4-5,12-13,18,26H,3,6-11H2,1-2H3,(H,27,29);3,5,10-13H,1-2,4,6-9H2,(H,23,26)
InChIKeyJJCKDTPRXIWXKI-UHFFFAOYSA-N
XLogP6.65
TPSA125.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.82
LogP ≤ 56.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-difluorocyclobutyl)methyl]-N-[1-(3,3-difluorocyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;N-[1-[1-[3-fluoro-4-(methylamino)phenyl]cyclopropyl]-2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]propanamide?
The IUPAC name of 2-[(3,3-difluorocyclobutyl)methyl]-N-[1-(3,3-difluorocyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;N-[1-[1-[3-fluoro-4-(methylamino)phenyl]cyclopropyl]-2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]propanamide (CID 176980847) is 2-[(3,3-difluorocyclobutyl)methyl]-N-[1-(3,3-difluorocyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;N-[1-[1-[3-fluoro-4-(methylamino)phenyl]cyclopropyl]-2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]propanamide.
What is the SMILES notation for 2-[(3,3-difluorocyclobutyl)methyl]-N-[1-(3,3-difluorocyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;N-[1-[1-[3-fluoro-4-(methylamino)phenyl]cyclopropyl]-2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]propanamide?
The canonical SMILES for 2-[(3,3-difluorocyclobutyl)methyl]-N-[1-(3,3-difluorocyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;N-[1-[1-[3-fluoro-4-(methylamino)phenyl]cyclopropyl]-2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]propanamide is CCC(=O)NC(C(=O)N1CCC(C(F)(F)F)CC1)C1(c2ccc(NC)c(F)c2)CC1.O=CC(NC(=O)c1ccnn1CC1CC(F)(F)C1)C1CCCC(F)(F)C1.
What is the InChIKey of 2-[(3,3-difluorocyclobutyl)methyl]-N-[1-(3,3-difluorocyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;N-[1-[1-[3-fluoro-4-(methylamino)phenyl]cyclopropyl]-2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]propanamide?
The InChIKey is JJCKDTPRXIWXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F4N3O2.C17H21F4N3O2/c1-3-17(29)27-18(19(30)28-10-6-13(7-11-28)21(23,24)25)20(8-9-20)14-4-5-16(26-2)15(22)12-14;18-16(19)4-1-2-12(8-16)13(10-25)23-15(26)14-3-5-22-24(14)9-11-6-17(20,21)7-11/h4-5,12-13,18,26H,3,6-11H2,1-2H3,(H,27,29);3,5,10-13H,1-2,4,6-9H2,(H,23,26).
What are the key properties of 2-[(3,3-difluorocyclobutyl)methyl]-N-[1-(3,3-difluorocyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;N-[1-[1-[3-fluoro-4-(methylamino)phenyl]cyclopropyl]-2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]propanamide?
2-[(3,3-difluorocyclobutyl)methyl]-N-[1-(3,3-difluorocyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;N-[1-[1-[3-fluoro-4-(methylamino)phenyl]cyclopropyl]-2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]propanamide has a molecular weight of 804.82 g/mol, XLogP of 6.65, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-difluorocyclobutyl)methyl]-N-[1-(3,3-difluorocyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;N-[1-[1-[3-fluoro-4-(methylamino)phenyl]cyclopropyl]-2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]propanamide is sourced from PubChem (CID 176980847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).