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

C28H27F3N4O3 — CID 53307876

IUPAC(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-(1,3-oxazol-2-ylmethyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide
SMILESO=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1cn(Cc2ncco2)c2cccc(F)c12)C1CC1
InChIInChI=1S/C28H27F3N4O3/c29-21-7-4-18(12-23(21)31)28(37)8-9-32-13-20(28)27(36)35(19-5-6-19)15-17-14-34(16-25-33-10-11-38-25)24-3-1-2-22(30)26(17)24/h1-4,7,10-12,14,19-20,32,37H,5-6,8-9,13,15-16H2/t20-,28+/m1/s1
InChIKeyQZXDATHVRTVPJZ-NGOKVRLYSA-N
MW524.54 g/mol
LogP4.08
Rot. Bonds7

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

(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-(1,3-oxazol-2-ylmethyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide (PubChem CID 53307876) has the molecular formula C28H27F3N4O3 and a molecular weight of 524.54 g/mol. Its IUPAC name is (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-(1,3-oxazol-2-ylmethyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-(1,3-oxazol-2-ylmethyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide
PubChem CID53307876
Molecular FormulaC28H27F3N4O3
Molecular Weight524.54 g/mol
Exact Mass524.20
IUPAC Name(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-(1,3-oxazol-2-ylmethyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide
SMILESO=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1cn(Cc2ncco2)c2cccc(F)c12)C1CC1
InChIInChI=1S/C28H27F3N4O3/c29-21-7-4-18(12-23(21)31)28(37)8-9-32-13-20(28)27(36)35(19-5-6-19)15-17-14-34(16-25-33-10-11-38-25)24-3-1-2-22(30)26(17)24/h1-4,7,10-12,14,19-20,32,37H,5-6,8-9,13,15-16H2/t20-,28+/m1/s1
InChIKeyQZXDATHVRTVPJZ-NGOKVRLYSA-N
XLogP4.08
TPSA83.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.54
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-oxazol-2-yl-1H-indol-3-yl)ethane-1,2-dione
CID 507881
(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(2-methyl-4-pyridinyl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide
CID 53307957
(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-(3-methoxypropyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide
CID 57392013
(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-(pyridin-3-ylmethyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide
CID 57393729
(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
(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-(pyridin-4-ylmethyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide
CID 57398984
(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
(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(6-methyl-3-pyridinyl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide
CID 57398992
N-[(3,4-difluorophenyl)methyl]-6-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]-1-(1,3-oxazol-2-ylmethyl)-2-propan-2-ylindole-3-carboxamide
CID 59762427
(2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide
CID 165138575
(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxy-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide
CID 42642357
N-(3,4-difluorobenzyl)-6-hydroxy-2-isopropyl-1-(oxazol-2-ylmethyl)-1H-indole-3-carboxamide
CID 59762311

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-(1,3-oxazol-2-ylmethyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide?
The IUPAC name of (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-(1,3-oxazol-2-ylmethyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide (CID 53307876) is (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-(1,3-oxazol-2-ylmethyl)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-(1,3-oxazol-2-ylmethyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide?
The canonical SMILES for (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-(1,3-oxazol-2-ylmethyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide is O=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1cn(Cc2ncco2)c2cccc(F)c12)C1CC1.
What is the InChIKey of (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-(1,3-oxazol-2-ylmethyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide?
The InChIKey is QZXDATHVRTVPJZ-NGOKVRLYSA-N. The full InChI is InChI=1S/C28H27F3N4O3/c29-21-7-4-18(12-23(21)31)28(37)8-9-32-13-20(28)27(36)35(19-5-6-19)15-17-14-34(16-25-33-10-11-38-25)24-3-1-2-22(30)26(17)24/h1-4,7,10-12,14,19-20,32,37H,5-6,8-9,13,15-16H2/t20-,28+/m1/s1.
What are the key properties of (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-(1,3-oxazol-2-ylmethyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide?
(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-(1,3-oxazol-2-ylmethyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide has a molecular weight of 524.54 g/mol, XLogP of 4.08, 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-(1,3-oxazol-2-ylmethyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide is sourced from PubChem (CID 53307876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).