(1S)-2-(3-chloro-4-pyridinyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethanol

C18H18ClF2NO3 — CID 129109350

IUPAC(1S)-2-(3-chloro-4-pyridinyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethanol
SMILESO[C@@H](Cc1ccncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1
InChIInChI=1S/C18H18ClF2NO3/c19-14-9-22-6-5-12(14)7-15(23)13-3-4-16(25-18(20)21)17(8-13)24-10-11-1-2-11/h3-6,8-9,11,15,18,23H,1-2,7,10H2/t15-/m0/s1
InChIKeyFTSIXJQSXVLBEI-HNNXBMFYSA-N
MW369.80 g/mol
LogP4.40
Rot. Bonds8

About (1S)-2-(3-chloro-4-pyridinyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethanol

(1S)-2-(3-chloro-4-pyridinyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethanol (PubChem CID 129109350) has the molecular formula C18H18ClF2NO3 and a molecular weight of 369.80 g/mol. Its IUPAC name is (1S)-2-(3-chloro-4-pyridinyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethanol.

Molecular Properties

Compound Name(1S)-2-(3-chloro-4-pyridinyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethanol
PubChem CID129109350
Molecular FormulaC18H18ClF2NO3
Molecular Weight369.80 g/mol
Exact Mass369.09
IUPAC Name(1S)-2-(3-chloro-4-pyridinyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethanol
SMILESO[C@@H](Cc1ccncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1
InChIInChI=1S/C18H18ClF2NO3/c19-14-9-22-6-5-12(14)7-15(23)13-3-4-16(25-18(20)21)17(8-13)24-10-11-1-2-11/h3-6,8-9,11,15,18,23H,1-2,7,10H2/t15-/m0/s1
InChIKeyFTSIXJQSXVLBEI-HNNXBMFYSA-N
XLogP4.40
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.80
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-chlorooxy-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-pyridinyl] hypochlorite
CID 134323952
3,5-dichloro-4-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]propyl]pyridine
CID 71201853
[2-(cyclopropylmethoxy)-4-[2-(3,5-dichloro-4-pyridinyl)-1-hydroxyethyl]phenyl] hypofluorite
CID 70861939
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] propanoate
CID 71174216
[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-pyridin-3-ylmethanamine
CID 68521776
[(1S)-2-(3-chloro-4-pyridinyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethyl] 2-[3-(methanesulfonamido)-4-methoxybenzoyl]sulfanylacetate
CID 89484941
[(1S)-2-(3-chloro-4-pyridinyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethyl] (2S)-3-[3-(aminomethyl)benzoyl]-1,3-thiazolidine-2-carboxylate
CID 122468536
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-(cyclopropylmethoxy)-3-(hydroxymethyl)benzoate
CID 90205239
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-aminobenzoate
CID 90192446
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] pyrrolidine-2-carboxylate
CID 78006618
(1S)-1-[3-(cyclopropyloxymethyl)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethanol
CID 118033202
sodium;3-(cyclopropylmethoxy)-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)benzamide;hydroxide
CID 137440562

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(3-chloro-4-pyridinyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethanol?
The IUPAC name of (1S)-2-(3-chloro-4-pyridinyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethanol (CID 129109350) is (1S)-2-(3-chloro-4-pyridinyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethanol.
What is the SMILES notation for (1S)-2-(3-chloro-4-pyridinyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethanol?
The canonical SMILES for (1S)-2-(3-chloro-4-pyridinyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethanol is O[C@@H](Cc1ccncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1.
What is the InChIKey of (1S)-2-(3-chloro-4-pyridinyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethanol?
The InChIKey is FTSIXJQSXVLBEI-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H18ClF2NO3/c19-14-9-22-6-5-12(14)7-15(23)13-3-4-16(25-18(20)21)17(8-13)24-10-11-1-2-11/h3-6,8-9,11,15,18,23H,1-2,7,10H2/t15-/m0/s1.
What are the key properties of (1S)-2-(3-chloro-4-pyridinyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethanol?
(1S)-2-(3-chloro-4-pyridinyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethanol has a molecular weight of 369.80 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(3-chloro-4-pyridinyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethanol is sourced from PubChem (CID 129109350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).