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

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

(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[2-[methoxy(methyl)amino]-2-oxoethyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide (PubChem CID 57401397) has the molecular formula C28H31F3N4O4 and a molecular weight of 544.57 g/mol. Its IUPAC name is (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[2-[methoxy(methyl)amino]-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-[methoxy(methyl)amino]-2-oxoethyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide
PubChem CID	57401397
Molecular Formula	C28H31F3N4O4
Molecular Weight	544.57 g/mol
Exact Mass	544.23
IUPAC Name	(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[2-[methoxy(methyl)amino]-2-oxoethyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide
SMILES	CON(C)C(=O)Cn1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c2c(F)cccc21
InChI	InChI=1S/C28H31F3N4O4/c1-33(39-2)25(36)16-34-14-17(26-22(30)4-3-5-24(26)34)15-35(19-7-8-19)27(37)20-13-32-11-10-28(20,38)18-6-9-21(29)23(31)12-18/h3-6,9,12,14,19-20,32,38H,7-8,10-11,13,15-16H2,1-2H3/t20-,28+/m1/s1
InChIKey	XEOJLCSVRLTGNZ-NGOKVRLYSA-N
XLogP	3.07
TPSA	87.04 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.57
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
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-[methoxy(methyl)amino]-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-[methoxy(methyl)amino]-2-oxoethyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide (CID 57401397) is (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[2-[methoxy(methyl)amino]-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-[methoxy(methyl)amino]-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-[methoxy(methyl)amino]-2-oxoethyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide is CON(C)C(=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-[methoxy(methyl)amino]-2-oxoethyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide?

The InChIKey is XEOJLCSVRLTGNZ-NGOKVRLYSA-N. The full InChI is InChI=1S/C28H31F3N4O4/c1-33(39-2)25(36)16-34-14-17(26-22(30)4-3-5-24(26)34)15-35(19-7-8-19)27(37)20-13-32-11-10-28(20,38)18-6-9-21(29)23(31)12-18/h3-6,9,12,14,19-20,32,38H,7-8,10-11,13,15-16H2,1-2H3/t20-,28+/m1/s1.

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

(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[2-[methoxy(methyl)amino]-2-oxoethyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide has a molecular weight of 544.57 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 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-[methoxy(methyl)amino]-2-oxoethyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide is sourced from PubChem (CID 57401397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).