(3R,4S)-4-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-thiochromen-7-ol

C27H25F4NO2S — CID 171512176

IUPAC(3R,4S)-4-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-thiochromen-7-ol
SMILESOc1ccc2c(c1)SC[C@@H](c1cc(F)c(F)cc1F)[C@H]2c1ccc(OCCN2CC(CF)C2)cc1
InChIInChI=1S/C27H25F4NO2S/c28-12-16-13-32(14-16)7-8-34-19-4-1-17(2-5-19)27-20-6-3-18(33)9-26(20)35-15-22(27)21-10-24(30)25(31)11-23(21)29/h1-6,9-11,16,22,27,33H,7-8,12-15H2/t22-,27-/m0/s1
InChIKeyNEUDNGDTVZRYIB-CUNXSJBXSA-N
MW503.56 g/mol
LogP6.11
Rot. Bonds7

About (3R,4S)-4-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-thiochromen-7-ol

(3R,4S)-4-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-thiochromen-7-ol (PubChem CID 171512176) has the molecular formula C27H25F4NO2S and a molecular weight of 503.56 g/mol. Its IUPAC name is (3R,4S)-4-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-thiochromen-7-ol.

Molecular Properties

Compound Name(3R,4S)-4-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-thiochromen-7-ol
PubChem CID171512176
Molecular FormulaC27H25F4NO2S
Molecular Weight503.56 g/mol
Exact Mass503.15
IUPAC Name(3R,4S)-4-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-thiochromen-7-ol
SMILESOc1ccc2c(c1)SC[C@@H](c1cc(F)c(F)cc1F)[C@H]2c1ccc(OCCN2CC(CF)C2)cc1
InChIInChI=1S/C27H25F4NO2S/c28-12-16-13-32(14-16)7-8-34-19-4-1-17(2-5-19)27-20-6-3-18(33)9-26(20)35-15-22(27)21-10-24(30)25(31)11-23(21)29/h1-6,9-11,16,22,27,33H,7-8,12-15H2/t22-,27-/m0/s1
InChIKeyNEUDNGDTVZRYIB-CUNXSJBXSA-N
XLogP6.11
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.56
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-thiochromen-7-ol?
The IUPAC name of (3R,4S)-4-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-thiochromen-7-ol (CID 171512176) is (3R,4S)-4-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-thiochromen-7-ol.
What is the SMILES notation for (3R,4S)-4-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-thiochromen-7-ol?
The canonical SMILES for (3R,4S)-4-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-thiochromen-7-ol is Oc1ccc2c(c1)SC[C@@H](c1cc(F)c(F)cc1F)[C@H]2c1ccc(OCCN2CC(CF)C2)cc1.
What is the InChIKey of (3R,4S)-4-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-thiochromen-7-ol?
The InChIKey is NEUDNGDTVZRYIB-CUNXSJBXSA-N. The full InChI is InChI=1S/C27H25F4NO2S/c28-12-16-13-32(14-16)7-8-34-19-4-1-17(2-5-19)27-20-6-3-18(33)9-26(20)35-15-22(27)21-10-24(30)25(31)11-23(21)29/h1-6,9-11,16,22,27,33H,7-8,12-15H2/t22-,27-/m0/s1.
What are the key properties of (3R,4S)-4-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-thiochromen-7-ol?
(3R,4S)-4-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-thiochromen-7-ol has a molecular weight of 503.56 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-thiochromen-7-ol is sourced from PubChem (CID 171512176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).