(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[2-(methoxyamino)-2-oxoethyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide

About (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[2-(methoxyamino)-2-oxoethyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide

(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[2-(methoxyamino)-2-oxoethyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide (PubChem CID 57397297) has the molecular formula C27H29F3N4O4 and a molecular weight of 530.55 g/mol. Its IUPAC name is (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[2-(methoxyamino)-2-oxoethyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide.

Molecular Properties

Compound Name	(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[2-(methoxyamino)-2-oxoethyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide
PubChem CID	57397297
Molecular Formula	C27H29F3N4O4
Molecular Weight	530.55 g/mol
Exact Mass	530.21
IUPAC Name	(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[2-(methoxyamino)-2-oxoethyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide
SMILES	CONC(=O)Cn1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c2c(F)cccc21
InChI	InChI=1S/C27H29F3N4O4/c1-38-32-24(35)15-33-13-16(25-21(29)3-2-4-23(25)33)14-34(18-6-7-18)26(36)19-12-31-10-9-27(19,37)17-5-8-20(28)22(30)11-17/h2-5,8,11,13,18-19,31,37H,6-7,9-10,12,14-15H2,1H3,(H,32,35)/t19-,27+/m1/s1
InChIKey	SPERKZDVLBCHIJ-WINIVTDRSA-N
XLogP	2.72
TPSA	95.83 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.55
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[2-(methoxyamino)-2-oxoethyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide?

The IUPAC name of (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[2-(methoxyamino)-2-oxoethyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide (CID 57397297) is (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[2-(methoxyamino)-2-oxoethyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide.

What is the SMILES notation for (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[2-(methoxyamino)-2-oxoethyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide?

The canonical SMILES for (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[2-(methoxyamino)-2-oxoethyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide is CONC(=O)Cn1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c2c(F)cccc21.

What is the InChIKey of (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[2-(methoxyamino)-2-oxoethyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide?

The InChIKey is SPERKZDVLBCHIJ-WINIVTDRSA-N. The full InChI is InChI=1S/C27H29F3N4O4/c1-38-32-24(35)15-33-13-16(25-21(29)3-2-4-23(25)33)14-34(18-6-7-18)26(36)19-12-31-10-9-27(19,37)17-5-8-20(28)22(30)11-17/h2-5,8,11,13,18-19,31,37H,6-7,9-10,12,14-15H2,1H3,(H,32,35)/t19-,27+/m1/s1.

What are the key properties of (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[2-(methoxyamino)-2-oxoethyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide?

(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[2-(methoxyamino)-2-oxoethyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide has a molecular weight of 530.55 g/mol, XLogP of 2.72, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[2-(methoxyamino)-2-oxoethyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide is sourced from PubChem (CID 57397297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).