4-(1-amino-2,2-difluoro-2-phosphanylethyl)-N-(4-cyanocyclohexyl)-N-cyclopropylbenzamide

C19H24F2N3OP — CID 143594814

IUPAC4-(1-amino-2,2-difluoro-2-phosphanylethyl)-N-(4-cyanocyclohexyl)-N-cyclopropylbenzamide
SMILESN#CC1CCC(N(C(=O)c2ccc(C(N)C(F)(F)P)cc2)C2CC2)CC1
InChIInChI=1S/C19H24F2N3OP/c20-19(21,26)17(23)13-3-5-14(6-4-13)18(25)24(16-9-10-16)15-7-1-12(11-22)2-8-15/h3-6,12,15-17H,1-2,7-10,23,26H2
InChIKeyVEMMTNDNVAXNRX-UHFFFAOYSA-N
MW379.39 g/mol
LogP3.84
Rot. Bonds5

About 4-(1-amino-2,2-difluoro-2-phosphanylethyl)-N-(4-cyanocyclohexyl)-N-cyclopropylbenzamide

4-(1-amino-2,2-difluoro-2-phosphanylethyl)-N-(4-cyanocyclohexyl)-N-cyclopropylbenzamide (PubChem CID 143594814) has the molecular formula C19H24F2N3OP and a molecular weight of 379.39 g/mol. Its IUPAC name is 4-(1-amino-2,2-difluoro-2-phosphanylethyl)-N-(4-cyanocyclohexyl)-N-cyclopropylbenzamide.

Molecular Properties

Compound Name4-(1-amino-2,2-difluoro-2-phosphanylethyl)-N-(4-cyanocyclohexyl)-N-cyclopropylbenzamide
PubChem CID143594814
Molecular FormulaC19H24F2N3OP
Molecular Weight379.39 g/mol
Exact Mass379.16
IUPAC Name4-(1-amino-2,2-difluoro-2-phosphanylethyl)-N-(4-cyanocyclohexyl)-N-cyclopropylbenzamide
SMILESN#CC1CCC(N(C(=O)c2ccc(C(N)C(F)(F)P)cc2)C2CC2)CC1
InChIInChI=1S/C19H24F2N3OP/c20-19(21,26)17(23)13-3-5-14(6-4-13)18(25)24(16-9-10-16)15-7-1-12(11-22)2-8-15/h3-6,12,15-17H,1-2,7-10,23,26H2
InChIKeyVEMMTNDNVAXNRX-UHFFFAOYSA-N
XLogP3.84
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Cyano-N-[(1s,2r)-2-Phenylcyclopropyl]benzamide
CID 49837852
4-Cyano-N-[3,3-bis-(4-fluorophenyl)-propyl]-benzamide
CID 11976769
4-[(1S,2R)-2-aminocyclopropyl]-N-benzylbenzamide
CID 118304450
N-[4-[(2S)-2-cyanopyrrolidin-1-yl]-4-oxobutyl]-4-(trifluoromethyl)benzamide
CID 66561874
N-benzyl-4-(trans-2-((4-(trifluoromethyl)-benzyl)amino)cyclo-propyl)benzamide trifluoroacetate
CID 117886609
US9670210, Example 8 (1-(3-Fluorobenzoyl)-4-{[(trans-2-phenylcyclopropyl)amino]methyl}piperidin-4-yl)acetonitrile
CID 118290910
3-(trans-2-((cyclopropylmethyl)-amino)cyclopropyl)-N-(4,4-difluorocyclohexyl)-benzamide hydrochloride
CID 118304367
N-({4-[(dimethylamino)methyl]phenyl}methyl)-4-(trifluoromethyl)benzamide
CID 7995534
4-cyano-N-cyclopropyl-N-[(4-fluorophenyl)methyl]benzamide
CID 27831641
4-cyano-N-(3-methyl-1-phenylbutyl)benzamide
CID 45353696
3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(4,4-difluorocyclohexyl)benzamide
CID 118304369
3-(trans-2-aminocyclopropyl)-N-(4,4-difluorocyclo-hexyl)benzamide hydrochloride
CID 118304654

Frequently Asked Questions

What is the IUPAC name of 4-(1-amino-2,2-difluoro-2-phosphanylethyl)-N-(4-cyanocyclohexyl)-N-cyclopropylbenzamide?
The IUPAC name of 4-(1-amino-2,2-difluoro-2-phosphanylethyl)-N-(4-cyanocyclohexyl)-N-cyclopropylbenzamide (CID 143594814) is 4-(1-amino-2,2-difluoro-2-phosphanylethyl)-N-(4-cyanocyclohexyl)-N-cyclopropylbenzamide.
What is the SMILES notation for 4-(1-amino-2,2-difluoro-2-phosphanylethyl)-N-(4-cyanocyclohexyl)-N-cyclopropylbenzamide?
The canonical SMILES for 4-(1-amino-2,2-difluoro-2-phosphanylethyl)-N-(4-cyanocyclohexyl)-N-cyclopropylbenzamide is N#CC1CCC(N(C(=O)c2ccc(C(N)C(F)(F)P)cc2)C2CC2)CC1.
What is the InChIKey of 4-(1-amino-2,2-difluoro-2-phosphanylethyl)-N-(4-cyanocyclohexyl)-N-cyclopropylbenzamide?
The InChIKey is VEMMTNDNVAXNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F2N3OP/c20-19(21,26)17(23)13-3-5-14(6-4-13)18(25)24(16-9-10-16)15-7-1-12(11-22)2-8-15/h3-6,12,15-17H,1-2,7-10,23,26H2.
What are the key properties of 4-(1-amino-2,2-difluoro-2-phosphanylethyl)-N-(4-cyanocyclohexyl)-N-cyclopropylbenzamide?
4-(1-amino-2,2-difluoro-2-phosphanylethyl)-N-(4-cyanocyclohexyl)-N-cyclopropylbenzamide has a molecular weight of 379.39 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-amino-2,2-difluoro-2-phosphanylethyl)-N-(4-cyanocyclohexyl)-N-cyclopropylbenzamide is sourced from PubChem (CID 143594814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).