1-(3-chloro-5-fluorophenyl)-N-[4-(3,4-dimethoxyphenyl)-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide

C25H21ClFN5O3 — CID 135178778

IUPAC1-(3-chloro-5-fluorophenyl)-N-[4-(3,4-dimethoxyphenyl)-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide
SMILESCOc1ccc(-c2ccc(NC(=O)C3(c4cc(F)cc(Cl)c4)CC3)cc2-c2nn[nH]n2)cc1OC
InChIInChI=1S/C25H21ClFN5O3/c1-34-21-6-3-14(9-22(21)35-2)19-5-4-18(13-20(19)23-29-31-32-30-23)28-24(33)25(7-8-25)15-10-16(26)12-17(27)11-15/h3-6,9-13H,7-8H2,1-2H3,(H,28,33)(H,29,30,31,32)
InChIKeyHRCOXNWAFMUCFP-UHFFFAOYSA-N
MW493.93 g/mol
LogP5.01
Rot. Bonds7

About 1-(3-chloro-5-fluorophenyl)-N-[4-(3,4-dimethoxyphenyl)-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide

1-(3-chloro-5-fluorophenyl)-N-[4-(3,4-dimethoxyphenyl)-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide (PubChem CID 135178778) has the molecular formula C25H21ClFN5O3 and a molecular weight of 493.93 g/mol. Its IUPAC name is 1-(3-chloro-5-fluorophenyl)-N-[4-(3,4-dimethoxyphenyl)-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-5-fluorophenyl)-N-[4-(3,4-dimethoxyphenyl)-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide
PubChem CID135178778
Molecular FormulaC25H21ClFN5O3
Molecular Weight493.93 g/mol
Exact Mass493.13
IUPAC Name1-(3-chloro-5-fluorophenyl)-N-[4-(3,4-dimethoxyphenyl)-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide
SMILESCOc1ccc(-c2ccc(NC(=O)C3(c4cc(F)cc(Cl)c4)CC3)cc2-c2nn[nH]n2)cc1OC
InChIInChI=1S/C25H21ClFN5O3/c1-34-21-6-3-14(9-22(21)35-2)19-5-4-18(13-20(19)23-29-31-32-30-23)28-24(33)25(7-8-25)15-10-16(26)12-17(27)11-15/h3-6,9-13H,7-8H2,1-2H3,(H,28,33)(H,29,30,31,32)
InChIKeyHRCOXNWAFMUCFP-UHFFFAOYSA-N
XLogP5.01
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.93
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(3,4-dimethoxyphenyl)-3-(2H-tetrazol-5-yl)phenyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide
CID 166784768
1-(3-chlorophenyl)-N-[4-[3-methoxy-4-(trifluoromethyl)phenyl]-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide
CID 135151187
1-(3-chlorophenyl)-N-[4-[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide
CID 161394976
N-[4-(4-methoxyphenyl)-3-(2H-tetrazol-5-yl)phenyl]-1-(4-methylphenyl)cyclopropane-1-carboxamide
CID 158054063
1-(3-chlorophenyl)-N-[4-(2-fluoro-4-pyridinyl)-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide
CID 135178581
1-(3-chlorophenyl)-N-[3-(2H-tetrazol-5-yl)-4-[4-(trifluoromethoxy)phenyl]phenyl]cyclopropane-1-carboxamide
CID 135178641
1-(3-chlorophenyl)-N-[4-(6-chloro-3-pyridinyl)-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide
CID 135178723
1-[4-(3,4-dimethoxyphenyl)-3-(2H-tetrazol-5-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 170434313
1-(3-chlorophenyl)-N-[4-(1-methylindazol-5-yl)-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide
CID 159582927
N-[3-(2H-tetrazol-5-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 161110300
1-(4-tert-butylcyclohexyl)-3-[4-(3,4-dimethoxyphenyl)-3-(2H-tetrazol-5-yl)phenyl]-1-methylurea
CID 170434097
N-[3-[(Z)-C-aminocarbonohydrazonoyl]-4-(3,4-dimethoxyphenyl)phenyl]-1-(2-chloro-4-fluorophenyl)cyclopropane-1-carboxamide
CID 142382198

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-fluorophenyl)-N-[4-(3,4-dimethoxyphenyl)-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(3-chloro-5-fluorophenyl)-N-[4-(3,4-dimethoxyphenyl)-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide (CID 135178778) is 1-(3-chloro-5-fluorophenyl)-N-[4-(3,4-dimethoxyphenyl)-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(3-chloro-5-fluorophenyl)-N-[4-(3,4-dimethoxyphenyl)-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(3-chloro-5-fluorophenyl)-N-[4-(3,4-dimethoxyphenyl)-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide is COc1ccc(-c2ccc(NC(=O)C3(c4cc(F)cc(Cl)c4)CC3)cc2-c2nn[nH]n2)cc1OC.
What is the InChIKey of 1-(3-chloro-5-fluorophenyl)-N-[4-(3,4-dimethoxyphenyl)-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is HRCOXNWAFMUCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN5O3/c1-34-21-6-3-14(9-22(21)35-2)19-5-4-18(13-20(19)23-29-31-32-30-23)28-24(33)25(7-8-25)15-10-16(26)12-17(27)11-15/h3-6,9-13H,7-8H2,1-2H3,(H,28,33)(H,29,30,31,32).
What are the key properties of 1-(3-chloro-5-fluorophenyl)-N-[4-(3,4-dimethoxyphenyl)-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide?
1-(3-chloro-5-fluorophenyl)-N-[4-(3,4-dimethoxyphenyl)-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 493.93 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-fluorophenyl)-N-[4-(3,4-dimethoxyphenyl)-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 135178778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).