3-(2,4-dichlorophenyl)-N-[(R)-(3,4-difluorophenyl)-(2H-tetrazol-5-yl)methyl]propanamide

C17H13Cl2F2N5O — CID 100687166

IUPAC3-(2,4-dichlorophenyl)-N-[(R)-(3,4-difluorophenyl)-(2H-tetrazol-5-yl)methyl]propanamide
SMILESO=C(CCc1ccc(Cl)cc1Cl)N[C@H](c1ccc(F)c(F)c1)c1nn[nH]n1
InChIInChI=1S/C17H13Cl2F2N5O/c18-11-4-1-9(12(19)8-11)3-6-15(27)22-16(17-23-25-26-24-17)10-2-5-13(20)14(21)7-10/h1-2,4-5,7-8,16H,3,6H2,(H,22,27)(H,23,24,25,26)/t16-/m1/s1
InChIKeyHVXBLIXOXAUDHJ-MRXNPFEDSA-N
MW412.23 g/mol
LogP3.62
Rot. Bonds6

About 3-(2,4-dichlorophenyl)-N-[(R)-(3,4-difluorophenyl)-(2H-tetrazol-5-yl)methyl]propanamide

3-(2,4-dichlorophenyl)-N-[(R)-(3,4-difluorophenyl)-(2H-tetrazol-5-yl)methyl]propanamide (PubChem CID 100687166) has the molecular formula C17H13Cl2F2N5O and a molecular weight of 412.23 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-N-[(R)-(3,4-difluorophenyl)-(2H-tetrazol-5-yl)methyl]propanamide.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-N-[(R)-(3,4-difluorophenyl)-(2H-tetrazol-5-yl)methyl]propanamide
PubChem CID100687166
Molecular FormulaC17H13Cl2F2N5O
Molecular Weight412.23 g/mol
Exact Mass411.05
IUPAC Name3-(2,4-dichlorophenyl)-N-[(R)-(3,4-difluorophenyl)-(2H-tetrazol-5-yl)methyl]propanamide
SMILESO=C(CCc1ccc(Cl)cc1Cl)N[C@H](c1ccc(F)c(F)c1)c1nn[nH]n1
InChIInChI=1S/C17H13Cl2F2N5O/c18-11-4-1-9(12(19)8-11)3-6-15(27)22-16(17-23-25-26-24-17)10-2-5-13(20)14(21)7-10/h1-2,4-5,7-8,16H,3,6H2,(H,22,27)(H,23,24,25,26)/t16-/m1/s1
InChIKeyHVXBLIXOXAUDHJ-MRXNPFEDSA-N
XLogP3.62
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.23
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-chloro-3-fluorophenyl)-(2H-tetrazol-5-yl)methyl]cyclopropanecarboxamide
CID 155949277
(3E)-N-[(4-chloro-3-fluorophenyl)-(2H-tetrazol-5-yl)methyl]hexa-3,5-dienamide
CID 167847204
N-[(4-chloro-3-fluorophenyl)-(2H-tetrazol-5-yl)methyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 166400577
(2R)-2-[3-(2,4-dichlorophenyl)propanoylamino]-4,4-difluorobutanoic acid
CID 129465879
(2R)-2-[3-(2,4-dichlorophenyl)propanoylamino]-3,3-dimethylbutanoic acid
CID 103926441
3-(2,4-dichlorophenyl)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]propanamide
CID 100608718
3-(2,4-dichlorophenyl)-N-methylpropanamide
CID 60731277
N-[(4-chloro-3-fluorophenyl)-(2H-tetrazol-5-yl)methyl]-6-oxaspiro[4.5]decane-9-carboxamide
CID 154844192
(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[(4-chloro-3-fluorophenyl)-(2H-tetrazol-5-yl)methyl]prop-2-enamide
CID 166219275
3-(3,4-difluorophenyl)-N-[(4-fluorophenyl)-phenylmethyl]propanamide
CID 55609022
5-chloro-N-[phenyl(2H-tetrazol-5-yl)methyl]pyridine-2-carboxamide
CID 126816197
3-(2,4-dichlorophenyl)-N-(4-methyl-1H-pyrazol-5-yl)propanamide
CID 112691373

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-N-[(R)-(3,4-difluorophenyl)-(2H-tetrazol-5-yl)methyl]propanamide?
The IUPAC name of 3-(2,4-dichlorophenyl)-N-[(R)-(3,4-difluorophenyl)-(2H-tetrazol-5-yl)methyl]propanamide (CID 100687166) is 3-(2,4-dichlorophenyl)-N-[(R)-(3,4-difluorophenyl)-(2H-tetrazol-5-yl)methyl]propanamide.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-N-[(R)-(3,4-difluorophenyl)-(2H-tetrazol-5-yl)methyl]propanamide?
The canonical SMILES for 3-(2,4-dichlorophenyl)-N-[(R)-(3,4-difluorophenyl)-(2H-tetrazol-5-yl)methyl]propanamide is O=C(CCc1ccc(Cl)cc1Cl)N[C@H](c1ccc(F)c(F)c1)c1nn[nH]n1.
What is the InChIKey of 3-(2,4-dichlorophenyl)-N-[(R)-(3,4-difluorophenyl)-(2H-tetrazol-5-yl)methyl]propanamide?
The InChIKey is HVXBLIXOXAUDHJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H13Cl2F2N5O/c18-11-4-1-9(12(19)8-11)3-6-15(27)22-16(17-23-25-26-24-17)10-2-5-13(20)14(21)7-10/h1-2,4-5,7-8,16H,3,6H2,(H,22,27)(H,23,24,25,26)/t16-/m1/s1.
What are the key properties of 3-(2,4-dichlorophenyl)-N-[(R)-(3,4-difluorophenyl)-(2H-tetrazol-5-yl)methyl]propanamide?
3-(2,4-dichlorophenyl)-N-[(R)-(3,4-difluorophenyl)-(2H-tetrazol-5-yl)methyl]propanamide has a molecular weight of 412.23 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-N-[(R)-(3,4-difluorophenyl)-(2H-tetrazol-5-yl)methyl]propanamide is sourced from PubChem (CID 100687166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).