1-[3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]phenyl]-2-(oxan-4-yl)ethanone

C22H29F2NO2 — CID 147276519

IUPAC1-[3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]phenyl]-2-(oxan-4-yl)ethanone
SMILESO=C(CC1CCOCC1)c1cccc(C2CC2NC2CCC(F)(F)CC2)c1
InChIInChI=1S/C22H29F2NO2/c23-22(24)8-4-18(5-9-22)25-20-14-19(20)16-2-1-3-17(13-16)21(26)12-15-6-10-27-11-7-15/h1-3,13,15,18-20,25H,4-12,14H2
InChIKeyCRLZYKCESNEQHT-UHFFFAOYSA-N
MW377.48 g/mol
LogP4.71
Rot. Bonds6

About 1-[3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]phenyl]-2-(oxan-4-yl)ethanone

1-[3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]phenyl]-2-(oxan-4-yl)ethanone (PubChem CID 147276519) has the molecular formula C22H29F2NO2 and a molecular weight of 377.48 g/mol. Its IUPAC name is 1-[3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]phenyl]-2-(oxan-4-yl)ethanone.

Molecular Properties

Compound Name1-[3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]phenyl]-2-(oxan-4-yl)ethanone
PubChem CID147276519
Molecular FormulaC22H29F2NO2
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Name1-[3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]phenyl]-2-(oxan-4-yl)ethanone
SMILESO=C(CC1CCOCC1)c1cccc(C2CC2NC2CCC(F)(F)CC2)c1
InChIInChI=1S/C22H29F2NO2/c23-22(24)8-4-18(5-9-22)25-20-14-19(20)16-2-1-3-17(13-16)21(26)12-15-6-10-27-11-7-15/h1-3,13,15,18-20,25H,4-12,14H2
InChIKeyCRLZYKCESNEQHT-UHFFFAOYSA-N
XLogP4.71
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[2-(cyclobutylamino)cyclopropyl]phenyl]-2-(oxan-4-yl)ethanone
CID 147506241
2-cyclopentyl-1-[3-[2-(oxan-4-ylmethylamino)cyclopropyl]phenyl]ethanone
CID 159215785
N-(3,3-difluorocyclobutyl)-3-[(1S,2R)-2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]benzamide;hydrochloride
CID 118304120
3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]benzaldehyde;N-methyloxan-4-amine
CID 144605469
N-cyclopentyl-3-[2-(oxan-4-ylamino)cyclopropyl]benzamide
CID 118304127
3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-N-(2,5-dimethylpyrazol-3-yl)benzamide;dihydrochloride
CID 118304267
N-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[(1S,2R)-2-(oxan-4-ylamino)cyclopropyl]benzamide
CID 118304316
N-(1-tert-butylpyrazol-4-yl)-3-[2-(oxan-4-ylamino)cyclopropyl]benzamide;dihydrochloride
CID 118305093
(E)-but-2-enedioic acid;N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(1S,2R)-2-(oxan-4-ylamino)cyclopropyl]benzamide
CID 118304676
3-[2-(cyclopropylmethylamino)cyclopropyl]-N-(3,3-difluorocyclobutyl)benzamide;2,2,2-trifluoroacetic acid
CID 118304417
N-(2-phenylcyclopropyl)oxepan-4-amine
CID 65081970
1-(3-chloro-4-fluorophenyl)-2-(oxan-4-yl)ethanone
CID 55181010

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]phenyl]-2-(oxan-4-yl)ethanone?
The IUPAC name of 1-[3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]phenyl]-2-(oxan-4-yl)ethanone (CID 147276519) is 1-[3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]phenyl]-2-(oxan-4-yl)ethanone.
What is the SMILES notation for 1-[3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]phenyl]-2-(oxan-4-yl)ethanone?
The canonical SMILES for 1-[3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]phenyl]-2-(oxan-4-yl)ethanone is O=C(CC1CCOCC1)c1cccc(C2CC2NC2CCC(F)(F)CC2)c1.
What is the InChIKey of 1-[3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]phenyl]-2-(oxan-4-yl)ethanone?
The InChIKey is CRLZYKCESNEQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F2NO2/c23-22(24)8-4-18(5-9-22)25-20-14-19(20)16-2-1-3-17(13-16)21(26)12-15-6-10-27-11-7-15/h1-3,13,15,18-20,25H,4-12,14H2.
What are the key properties of 1-[3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]phenyl]-2-(oxan-4-yl)ethanone?
1-[3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]phenyl]-2-(oxan-4-yl)ethanone has a molecular weight of 377.48 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]phenyl]-2-(oxan-4-yl)ethanone is sourced from PubChem (CID 147276519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).