1-[5-[4-[4-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol

C33H29F7N8O — CID 137407397

IUPAC1-[5-[4-[4-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
SMILESNC(c1ccc(N2CCN(c3ccc(-c4ccc(C(F)(F)C(O)(Cn5cnnn5)c5ccc(F)cc5F)nc4)cc3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C33H29F7N8O/c34-24-6-11-27(28(35)17-24)31(49,19-48-20-43-44-45-48)32(36,37)29-12-5-23(18-42-29)21-1-7-25(8-2-21)46-13-15-47(16-14-46)26-9-3-22(4-10-26)30(41)33(38,39)40/h1-12,17-18,20,30,49H,13-16,19,41H2
InChIKeyFVCCFKBSNVMHOB-UHFFFAOYSA-N
MW686.64 g/mol
LogP5.58
Rot. Bonds9

About 1-[5-[4-[4-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol

1-[5-[4-[4-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol (PubChem CID 137407397) has the molecular formula C33H29F7N8O and a molecular weight of 686.64 g/mol. Its IUPAC name is 1-[5-[4-[4-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[5-[4-[4-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
PubChem CID137407397
Molecular FormulaC33H29F7N8O
Molecular Weight686.64 g/mol
Exact Mass686.24
IUPAC Name1-[5-[4-[4-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
SMILESNC(c1ccc(N2CCN(c3ccc(-c4ccc(C(F)(F)C(O)(Cn5cnnn5)c5ccc(F)cc5F)nc4)cc3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C33H29F7N8O/c34-24-6-11-27(28(35)17-24)31(49,19-48-20-43-44-45-48)32(36,37)29-12-5-23(18-42-29)21-1-7-25(8-2-21)46-13-15-47(16-14-46)26-9-3-22(4-10-26)30(41)33(38,39)40/h1-12,17-18,20,30,49H,13-16,19,41H2
InChIKeyFVCCFKBSNVMHOB-UHFFFAOYSA-N
XLogP5.58
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.64
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[5-[4-[4-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol with MolForge

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Related Compounds

(2R)-1-[5-[4-[4-[4-[cyclopropyl(hydroxy)methyl]phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
CID 137407145
(2R)-1-[5-[4-[4-[4-[(R)-cyclopropyl(hydroxy)methyl]phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
CID 142746983
1-[5-[4-[4-[4-[cyclopropyl(hydroxy)methyl]phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
CID 137407147
(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-[4-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol
CID 137407455
1-[5-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-2-pyridinyl]-2-methylpropan-1-ol
CID 137407118
4-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-methyl-1,2,4-triazol-3-one
CID 137407122
6-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 137407462
(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-[4-[4-(1-hydroxyethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;methane;1-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]phenyl]ethanol
CID 160844248
4-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-pentan-3-yl-1,2,4-triazol-3-one
CID 137407470
[1-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]anilino]-4,4,4-trifluoro-1-oxobutan-2-yl] carbamate
CID 137407244
1-[5-(2-chloropyrimidin-5-yl)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
CID 71478182
(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-4-yl)-1-[5-[4-[4-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol
CID 142747067

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[4-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
The IUPAC name of 1-[5-[4-[4-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol (CID 137407397) is 1-[5-[4-[4-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-[5-[4-[4-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
The canonical SMILES for 1-[5-[4-[4-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol is NC(c1ccc(N2CCN(c3ccc(-c4ccc(C(F)(F)C(O)(Cn5cnnn5)c5ccc(F)cc5F)nc4)cc3)CC2)cc1)C(F)(F)F.
What is the InChIKey of 1-[5-[4-[4-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
The InChIKey is FVCCFKBSNVMHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F7N8O/c34-24-6-11-27(28(35)17-24)31(49,19-48-20-43-44-45-48)32(36,37)29-12-5-23(18-42-29)21-1-7-25(8-2-21)46-13-15-47(16-14-46)26-9-3-22(4-10-26)30(41)33(38,39)40/h1-12,17-18,20,30,49H,13-16,19,41H2.
What are the key properties of 1-[5-[4-[4-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
1-[5-[4-[4-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol has a molecular weight of 686.64 g/mol, XLogP of 5.58, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[4-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol is sourced from PubChem (CID 137407397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).