1-[4-[[(2S,4S)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)oxolan-2-yl]methoxy]phenyl]-4-propan-2-ylpiperazine

C27H33F2N5O2 — CID 18646498

IUPAC1-[4-[[(2S,4S)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)oxolan-2-yl]methoxy]phenyl]-4-propan-2-ylpiperazine
SMILESCC(C)N1CCN(c2ccc(OC[C@@H]3C[C@@](Cn4cncn4)(c4ccc(F)cc4F)CO3)cc2)CC1
InChIInChI=1S/C27H33F2N5O2/c1-20(2)32-9-11-33(12-10-32)22-4-6-23(7-5-22)35-15-24-14-27(17-36-24,16-34-19-30-18-31-34)25-8-3-21(28)13-26(25)29/h3-8,13,18-20,24H,9-12,14-17H2,1-2H3/t24-,27-/m0/s1
InChIKeyYQWQRWLVEMXPNO-IGKIAQTJSA-N
MW497.59 g/mol
LogP3.89
Rot. Bonds8

About 1-[4-[[(2S,4S)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)oxolan-2-yl]methoxy]phenyl]-4-propan-2-ylpiperazine

1-[4-[[(2S,4S)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)oxolan-2-yl]methoxy]phenyl]-4-propan-2-ylpiperazine (PubChem CID 18646498) has the molecular formula C27H33F2N5O2 and a molecular weight of 497.59 g/mol. Its IUPAC name is 1-[4-[[(2S,4S)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)oxolan-2-yl]methoxy]phenyl]-4-propan-2-ylpiperazine.

Molecular Properties

Compound Name1-[4-[[(2S,4S)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)oxolan-2-yl]methoxy]phenyl]-4-propan-2-ylpiperazine
PubChem CID18646498
Molecular FormulaC27H33F2N5O2
Molecular Weight497.59 g/mol
Exact Mass497.26
IUPAC Name1-[4-[[(2S,4S)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)oxolan-2-yl]methoxy]phenyl]-4-propan-2-ylpiperazine
SMILESCC(C)N1CCN(c2ccc(OC[C@@H]3C[C@@](Cn4cncn4)(c4ccc(F)cc4F)CO3)cc2)CC1
InChIInChI=1S/C27H33F2N5O2/c1-20(2)32-9-11-33(12-10-32)22-4-6-23(7-5-22)35-15-24-14-27(17-36-24,16-34-19-30-18-31-34)25-8-3-21(28)13-26(25)29/h3-8,13,18-20,24H,9-12,14-17H2,1-2H3/t24-,27-/m0/s1
InChIKeyYQWQRWLVEMXPNO-IGKIAQTJSA-N
XLogP3.89
TPSA55.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2S,4S)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)oxolan-2-yl]methoxy]phenyl]-4-propan-2-ylpiperazine?
The IUPAC name of 1-[4-[[(2S,4S)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)oxolan-2-yl]methoxy]phenyl]-4-propan-2-ylpiperazine (CID 18646498) is 1-[4-[[(2S,4S)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)oxolan-2-yl]methoxy]phenyl]-4-propan-2-ylpiperazine.
What is the SMILES notation for 1-[4-[[(2S,4S)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)oxolan-2-yl]methoxy]phenyl]-4-propan-2-ylpiperazine?
The canonical SMILES for 1-[4-[[(2S,4S)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)oxolan-2-yl]methoxy]phenyl]-4-propan-2-ylpiperazine is CC(C)N1CCN(c2ccc(OC[C@@H]3C[C@@](Cn4cncn4)(c4ccc(F)cc4F)CO3)cc2)CC1.
What is the InChIKey of 1-[4-[[(2S,4S)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)oxolan-2-yl]methoxy]phenyl]-4-propan-2-ylpiperazine?
The InChIKey is YQWQRWLVEMXPNO-IGKIAQTJSA-N. The full InChI is InChI=1S/C27H33F2N5O2/c1-20(2)32-9-11-33(12-10-32)22-4-6-23(7-5-22)35-15-24-14-27(17-36-24,16-34-19-30-18-31-34)25-8-3-21(28)13-26(25)29/h3-8,13,18-20,24H,9-12,14-17H2,1-2H3/t24-,27-/m0/s1.
What are the key properties of 1-[4-[[(2S,4S)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)oxolan-2-yl]methoxy]phenyl]-4-propan-2-ylpiperazine?
1-[4-[[(2S,4S)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)oxolan-2-yl]methoxy]phenyl]-4-propan-2-ylpiperazine has a molecular weight of 497.59 g/mol, XLogP of 3.89, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(2S,4S)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)oxolan-2-yl]methoxy]phenyl]-4-propan-2-ylpiperazine is sourced from PubChem (CID 18646498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).