bis(cyclopropyl-[(3S,4R)-4-(4-fluorophenoxy)-3-phenylpiperidin-1-yl]methanone);hydrate

C42H46F2N2O5 — CID 70531461

IUPACbis(cyclopropyl-[(3S,4R)-4-(4-fluorophenoxy)-3-phenylpiperidin-1-yl]methanone);hydrate
SMILESO.O=C(C1CC1)N1CC[C@@H](Oc2ccc(F)cc2)[C@@H](c2ccccc2)C1.O=C(C1CC1)N1CC[C@@H](Oc2ccc(F)cc2)[C@@H](c2ccccc2)C1
InChIInChI=1S/2C21H22FNO2.H2O/c2*22-17-8-10-18(11-9-17)25-20-12-13-23(21(24)16-6-7-16)14-19(20)15-4-2-1-3-5-15;/h2*1-5,8-11,16,19-20H,6-7,12-14H2;1H2/t2*19-,20-;/m11./s1
InChIKeyHRRKXNGIHAXBSI-DATDMCEVSA-N
MW696.84 g/mol
LogP7.17
Rot. Bonds8

About bis(cyclopropyl-[(3S,4R)-4-(4-fluorophenoxy)-3-phenylpiperidin-1-yl]methanone);hydrate

bis(cyclopropyl-[(3S,4R)-4-(4-fluorophenoxy)-3-phenylpiperidin-1-yl]methanone);hydrate (PubChem CID 70531461) has the molecular formula C42H46F2N2O5 and a molecular weight of 696.84 g/mol. Its IUPAC name is bis(cyclopropyl-[(3S,4R)-4-(4-fluorophenoxy)-3-phenylpiperidin-1-yl]methanone);hydrate.

Molecular Properties

Compound Namebis(cyclopropyl-[(3S,4R)-4-(4-fluorophenoxy)-3-phenylpiperidin-1-yl]methanone);hydrate
PubChem CID70531461
Molecular FormulaC42H46F2N2O5
Molecular Weight696.84 g/mol
Exact Mass696.34
IUPAC Namebis(cyclopropyl-[(3S,4R)-4-(4-fluorophenoxy)-3-phenylpiperidin-1-yl]methanone);hydrate
SMILESO.O=C(C1CC1)N1CC[C@@H](Oc2ccc(F)cc2)[C@@H](c2ccccc2)C1.O=C(C1CC1)N1CC[C@@H](Oc2ccc(F)cc2)[C@@H](c2ccccc2)C1
InChIInChI=1S/2C21H22FNO2.H2O/c2*22-17-8-10-18(11-9-17)25-20-12-13-23(21(24)16-6-7-16)14-19(20)15-4-2-1-3-5-15;/h2*1-5,8-11,16,19-20H,6-7,12-14H2;1H2/t2*19-,20-;/m11./s1
InChIKeyHRRKXNGIHAXBSI-DATDMCEVSA-N
XLogP7.17
TPSA90.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.84
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-4-(4-fluorophenoxy)-1-methyl-3-phenylpiperidine
CID 12788468
cyclopropyl-[(3R,4S)-4-hydroxy-3-phenylpiperidin-1-yl]methanone
CID 13039297
cyclopropyl-[4-[4-[(3R)-3-(4-fluorophenyl)pyrrolidine-1-carbonyl]phenoxy]piperidin-1-yl]methanone
CID 42116086
but-2-enedioic acid;(3R,4R)-4-(4-fluorophenoxy)-3-phenylpiperidine
CID 70513906
(3S,4S)-1-(cyclopropanecarbonyl)-N-[(4-fluorophenyl)methyl]-4-phenylpyrrolidine-3-carboxamide
CID 93148511
[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]-piperidin-4-ylmethanone;hydrochloride
CID 87678551
(4-aminocyclohexyl)-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]methanone
CID 86606055
[(3R,4S)-4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-piperidin-4-ylmethanone
CID 87795079
(1-carbamoyl-3-phenylpiperidin-4-yl) 6-fluoro-3-hydroxy-2,3-dihydro-1H-indene-1-carboxylate
CID 91081985
[(3S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)piperidin-1-yl]-cyclopentylmethanone
CID 143258439
1-(3-fluorophenyl)-2-[(3S,4S)-3-phenyl-4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]butan-1-one
CID 70553042
(E)-but-2-enedioic acid;(3R,4S)-1-methyl-4-(4-methylphenoxy)-3-phenylpiperidine
CID 86738223

Frequently Asked Questions

What is the IUPAC name of bis(cyclopropyl-[(3S,4R)-4-(4-fluorophenoxy)-3-phenylpiperidin-1-yl]methanone);hydrate?
The IUPAC name of bis(cyclopropyl-[(3S,4R)-4-(4-fluorophenoxy)-3-phenylpiperidin-1-yl]methanone);hydrate (CID 70531461) is bis(cyclopropyl-[(3S,4R)-4-(4-fluorophenoxy)-3-phenylpiperidin-1-yl]methanone);hydrate.
What is the SMILES notation for bis(cyclopropyl-[(3S,4R)-4-(4-fluorophenoxy)-3-phenylpiperidin-1-yl]methanone);hydrate?
The canonical SMILES for bis(cyclopropyl-[(3S,4R)-4-(4-fluorophenoxy)-3-phenylpiperidin-1-yl]methanone);hydrate is O.O=C(C1CC1)N1CC[C@@H](Oc2ccc(F)cc2)[C@@H](c2ccccc2)C1.O=C(C1CC1)N1CC[C@@H](Oc2ccc(F)cc2)[C@@H](c2ccccc2)C1.
What is the InChIKey of bis(cyclopropyl-[(3S,4R)-4-(4-fluorophenoxy)-3-phenylpiperidin-1-yl]methanone);hydrate?
The InChIKey is HRRKXNGIHAXBSI-DATDMCEVSA-N. The full InChI is InChI=1S/2C21H22FNO2.H2O/c2*22-17-8-10-18(11-9-17)25-20-12-13-23(21(24)16-6-7-16)14-19(20)15-4-2-1-3-5-15;/h2*1-5,8-11,16,19-20H,6-7,12-14H2;1H2/t2*19-,20-;/m11./s1.
What are the key properties of bis(cyclopropyl-[(3S,4R)-4-(4-fluorophenoxy)-3-phenylpiperidin-1-yl]methanone);hydrate?
bis(cyclopropyl-[(3S,4R)-4-(4-fluorophenoxy)-3-phenylpiperidin-1-yl]methanone);hydrate has a molecular weight of 696.84 g/mol, XLogP of 7.17, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopropyl-[(3S,4R)-4-(4-fluorophenoxy)-3-phenylpiperidin-1-yl]methanone);hydrate is sourced from PubChem (CID 70531461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).