4-[4-[4-[4-[[(3R,5R)-5-(cyclopenta-2,4-dien-1-ylmethyl)-5-(2,3,5-trideuterio-4,6-difluorophenyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one

C40H45F2N5O4 — CID 25241195

IUPAC4-[4-[4-[4-[[(3R,5R)-5-(cyclopenta-2,4-dien-1-ylmethyl)-5-(2,3,5-trideuterio-4,6-difluorophenyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one
SMILES[2H]c1c([2H])c([C@@]2(CC3C=CC=C3)C[C@H](COc3ccc(N4CCN(c5ccc(-n6cnn([C@@H](CC)[C@H](C)O)c6=O)cc5)CC4)cc3)CO2)c(F)c([2H])c1F
InChIInChI=1S/C40H45F2N5O4/c1-3-38(28(2)48)47-39(49)46(27-43-47)34-11-9-32(10-12-34)44-18-20-45(21-19-44)33-13-15-35(16-14-33)50-25-30-24-40(51-26-30,23-29-6-4-5-7-29)36-17-8-31(41)22-37(36)42/h4-17,22,27-30,38,48H,3,18-21,23-26H2,1-2H3/t28-,30+,38-,40+/m0/s1/i8D,17D,22D
InChIKeyPKXWTKSNBNLJGA-HIKNDGRISA-N
MW700.85 g/mol
LogP6.41
Rot. Bonds12

About 4-[4-[4-[4-[[(3R,5R)-5-(cyclopenta-2,4-dien-1-ylmethyl)-5-(2,3,5-trideuterio-4,6-difluorophenyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one

4-[4-[4-[4-[[(3R,5R)-5-(cyclopenta-2,4-dien-1-ylmethyl)-5-(2,3,5-trideuterio-4,6-difluorophenyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one (PubChem CID 25241195) has the molecular formula C40H45F2N5O4 and a molecular weight of 700.85 g/mol. Its IUPAC name is 4-[4-[4-[4-[[(3R,5R)-5-(cyclopenta-2,4-dien-1-ylmethyl)-5-(2,3,5-trideuterio-4,6-difluorophenyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[4-[4-[4-[[(3R,5R)-5-(cyclopenta-2,4-dien-1-ylmethyl)-5-(2,3,5-trideuterio-4,6-difluorophenyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one
PubChem CID25241195
Molecular FormulaC40H45F2N5O4
Molecular Weight700.85 g/mol
Exact Mass700.36
IUPAC Name4-[4-[4-[4-[[(3R,5R)-5-(cyclopenta-2,4-dien-1-ylmethyl)-5-(2,3,5-trideuterio-4,6-difluorophenyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one
SMILES[2H]c1c([2H])c([C@@]2(CC3C=CC=C3)C[C@H](COc3ccc(N4CCN(c5ccc(-n6cnn([C@@H](CC)[C@H](C)O)c6=O)cc5)CC4)cc3)CO2)c(F)c([2H])c1F
InChIInChI=1S/C40H45F2N5O4/c1-3-38(28(2)48)47-39(49)46(27-43-47)34-11-9-32(10-12-34)44-18-20-45(21-19-44)33-13-15-35(16-14-33)50-25-30-24-40(51-26-30,23-29-6-4-5-7-29)36-17-8-31(41)22-37(36)42/h4-17,22,27-30,38,48H,3,18-21,23-26H2,1-2H3/t28-,30+,38-,40+/m0/s1/i8D,17D,22D
InChIKeyPKXWTKSNBNLJGA-HIKNDGRISA-N
XLogP6.41
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.85
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 4-[4-[4-[4-[[(3R,5R)-5-(cyclopenta-2,4-dien-1-ylmethyl)-5-(2,3,5-trideuterio-4,6-difluorophenyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-[[(3R,5R)-5-(cyclopenta-2,4-dien-1-ylmethyl)-5-(2,3,5-trideuterio-4,6-difluorophenyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one?
The IUPAC name of 4-[4-[4-[4-[[(3R,5R)-5-(cyclopenta-2,4-dien-1-ylmethyl)-5-(2,3,5-trideuterio-4,6-difluorophenyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one (CID 25241195) is 4-[4-[4-[4-[[(3R,5R)-5-(cyclopenta-2,4-dien-1-ylmethyl)-5-(2,3,5-trideuterio-4,6-difluorophenyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[4-[4-[4-[[(3R,5R)-5-(cyclopenta-2,4-dien-1-ylmethyl)-5-(2,3,5-trideuterio-4,6-difluorophenyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-[4-[4-[4-[[(3R,5R)-5-(cyclopenta-2,4-dien-1-ylmethyl)-5-(2,3,5-trideuterio-4,6-difluorophenyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one is [2H]c1c([2H])c([C@@]2(CC3C=CC=C3)C[C@H](COc3ccc(N4CCN(c5ccc(-n6cnn([C@@H](CC)[C@H](C)O)c6=O)cc5)CC4)cc3)CO2)c(F)c([2H])c1F.
What is the InChIKey of 4-[4-[4-[4-[[(3R,5R)-5-(cyclopenta-2,4-dien-1-ylmethyl)-5-(2,3,5-trideuterio-4,6-difluorophenyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one?
The InChIKey is PKXWTKSNBNLJGA-HIKNDGRISA-N. The full InChI is InChI=1S/C40H45F2N5O4/c1-3-38(28(2)48)47-39(49)46(27-43-47)34-11-9-32(10-12-34)44-18-20-45(21-19-44)33-13-15-35(16-14-33)50-25-30-24-40(51-26-30,23-29-6-4-5-7-29)36-17-8-31(41)22-37(36)42/h4-17,22,27-30,38,48H,3,18-21,23-26H2,1-2H3/t28-,30+,38-,40+/m0/s1/i8D,17D,22D.
What are the key properties of 4-[4-[4-[4-[[(3R,5R)-5-(cyclopenta-2,4-dien-1-ylmethyl)-5-(2,3,5-trideuterio-4,6-difluorophenyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one?
4-[4-[4-[4-[[(3R,5R)-5-(cyclopenta-2,4-dien-1-ylmethyl)-5-(2,3,5-trideuterio-4,6-difluorophenyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one has a molecular weight of 700.85 g/mol, XLogP of 6.41, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-[[(3R,5R)-5-(cyclopenta-2,4-dien-1-ylmethyl)-5-(2,3,5-trideuterio-4,6-difluorophenyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 25241195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).