(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[1-[(3,4-difluorophenyl)methyl]-4-fluoroindol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide

C31H28F5N3O2 — CID 57395455

IUPAC(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[1-[(3,4-difluorophenyl)methyl]-4-fluoroindol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide
SMILESO=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1cn(Cc2ccc(F)c(F)c2)c2cccc(F)c12)C1CC1
InChIInChI=1S/C31H28F5N3O2/c32-23-8-4-18(12-26(23)35)15-38-16-19(29-25(34)2-1-3-28(29)38)17-39(21-6-7-21)30(40)22-14-37-11-10-31(22,41)20-5-9-24(33)27(36)13-20/h1-5,8-9,12-13,16,21-22,37,41H,6-7,10-11,14-15,17H2/t22-,31+/m1/s1
InChIKeyUIZGWTRYQVFMHV-UVDDSOTQSA-N
MW569.57 g/mol
LogP5.37
Rot. Bonds7

About (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[1-[(3,4-difluorophenyl)methyl]-4-fluoroindol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide

(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[1-[(3,4-difluorophenyl)methyl]-4-fluoroindol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide (PubChem CID 57395455) has the molecular formula C31H28F5N3O2 and a molecular weight of 569.57 g/mol. Its IUPAC name is (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[1-[(3,4-difluorophenyl)methyl]-4-fluoroindol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[1-[(3,4-difluorophenyl)methyl]-4-fluoroindol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide
PubChem CID57395455
Molecular FormulaC31H28F5N3O2
Molecular Weight569.57 g/mol
Exact Mass569.21
IUPAC Name(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[1-[(3,4-difluorophenyl)methyl]-4-fluoroindol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide
SMILESO=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1cn(Cc2ccc(F)c(F)c2)c2cccc(F)c12)C1CC1
InChIInChI=1S/C31H28F5N3O2/c32-23-8-4-18(12-26(23)35)15-38-16-19(29-25(34)2-1-3-28(29)38)17-39(21-6-7-21)30(40)22-14-37-11-10-31(22,41)20-5-9-24(33)27(36)13-20/h1-5,8-9,12-13,16,21-22,37,41H,6-7,10-11,14-15,17H2/t22-,31+/m1/s1
InChIKeyUIZGWTRYQVFMHV-UVDDSOTQSA-N
XLogP5.37
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.57
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[1-[(3,4-difluorophenyl)methyl]-4-fluoroindol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide?
The IUPAC name of (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[1-[(3,4-difluorophenyl)methyl]-4-fluoroindol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide (CID 57395455) is (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[1-[(3,4-difluorophenyl)methyl]-4-fluoroindol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[1-[(3,4-difluorophenyl)methyl]-4-fluoroindol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide?
The canonical SMILES for (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[1-[(3,4-difluorophenyl)methyl]-4-fluoroindol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide is O=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1cn(Cc2ccc(F)c(F)c2)c2cccc(F)c12)C1CC1.
What is the InChIKey of (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[1-[(3,4-difluorophenyl)methyl]-4-fluoroindol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide?
The InChIKey is UIZGWTRYQVFMHV-UVDDSOTQSA-N. The full InChI is InChI=1S/C31H28F5N3O2/c32-23-8-4-18(12-26(23)35)15-38-16-19(29-25(34)2-1-3-28(29)38)17-39(21-6-7-21)30(40)22-14-37-11-10-31(22,41)20-5-9-24(33)27(36)13-20/h1-5,8-9,12-13,16,21-22,37,41H,6-7,10-11,14-15,17H2/t22-,31+/m1/s1.
What are the key properties of (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[1-[(3,4-difluorophenyl)methyl]-4-fluoroindol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide?
(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[1-[(3,4-difluorophenyl)methyl]-4-fluoroindol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide has a molecular weight of 569.57 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[1-[(3,4-difluorophenyl)methyl]-4-fluoroindol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide is sourced from PubChem (CID 57395455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).