(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(5-methyl-1,2-oxazol-3-yl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide

C29H29F3N4O3 — CID 57392014

IUPAC(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(5-methyl-1,2-oxazol-3-yl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide
SMILESCc1cc(Cn2cc(CN(C(=O)[C@H]3CNCC[C@]3(O)c3ccc(F)c(F)c3)C3CC3)c3c(F)cccc32)no1
InChIInChI=1S/C29H29F3N4O3/c1-17-11-20(34-39-17)16-35-14-18(27-24(31)3-2-4-26(27)35)15-36(21-6-7-21)28(37)22-13-33-10-9-29(22,38)19-5-8-23(30)25(32)12-19/h2-5,8,11-12,14,21-22,33,38H,6-7,9-10,13,15-16H2,1H3/t22-,29+/m1/s1
InChIKeyLONGBUKARLUIMU-MNNSJKJDSA-N
MW538.57 g/mol
LogP4.39
Rot. Bonds7

About (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(5-methyl-1,2-oxazol-3-yl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide

(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(5-methyl-1,2-oxazol-3-yl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide (PubChem CID 57392014) has the molecular formula C29H29F3N4O3 and a molecular weight of 538.57 g/mol. Its IUPAC name is (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(5-methyl-1,2-oxazol-3-yl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(5-methyl-1,2-oxazol-3-yl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide
PubChem CID57392014
Molecular FormulaC29H29F3N4O3
Molecular Weight538.57 g/mol
Exact Mass538.22
IUPAC Name(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(5-methyl-1,2-oxazol-3-yl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide
SMILESCc1cc(Cn2cc(CN(C(=O)[C@H]3CNCC[C@]3(O)c3ccc(F)c(F)c3)C3CC3)c3c(F)cccc32)no1
InChIInChI=1S/C29H29F3N4O3/c1-17-11-20(34-39-17)16-35-14-18(27-24(31)3-2-4-26(27)35)15-36(21-6-7-21)28(37)22-13-33-10-9-29(22,38)19-5-8-23(30)25(32)12-19/h2-5,8,11-12,14,21-22,33,38H,6-7,9-10,13,15-16H2,1H3/t22-,29+/m1/s1
InChIKeyLONGBUKARLUIMU-MNNSJKJDSA-N
XLogP4.39
TPSA83.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.57
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(5-methyl-1,2-oxazol-3-yl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(5-methyl-1,2-oxazol-3-yl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide?
The IUPAC name of (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(5-methyl-1,2-oxazol-3-yl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide (CID 57392014) is (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(5-methyl-1,2-oxazol-3-yl)methyl]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-[(5-methyl-1,2-oxazol-3-yl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide?
The canonical SMILES for (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(5-methyl-1,2-oxazol-3-yl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide is Cc1cc(Cn2cc(CN(C(=O)[C@H]3CNCC[C@]3(O)c3ccc(F)c(F)c3)C3CC3)c3c(F)cccc32)no1.
What is the InChIKey of (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(5-methyl-1,2-oxazol-3-yl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide?
The InChIKey is LONGBUKARLUIMU-MNNSJKJDSA-N. The full InChI is InChI=1S/C29H29F3N4O3/c1-17-11-20(34-39-17)16-35-14-18(27-24(31)3-2-4-26(27)35)15-36(21-6-7-21)28(37)22-13-33-10-9-29(22,38)19-5-8-23(30)25(32)12-19/h2-5,8,11-12,14,21-22,33,38H,6-7,9-10,13,15-16H2,1H3/t22-,29+/m1/s1.
What are the key properties of (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(5-methyl-1,2-oxazol-3-yl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide?
(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(5-methyl-1,2-oxazol-3-yl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide has a molecular weight of 538.57 g/mol, XLogP of 4.39, 7 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-[(5-methyl-1,2-oxazol-3-yl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide is sourced from PubChem (CID 57392014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).