3-chloro-N-[(R)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-4-methylaniline

C22H17Cl2N3O — CID 40646118

IUPAC3-chloro-N-[(R)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-4-methylaniline
SMILESCc1ccc(N[C@H](c2ccccc2)c2nnc(-c3ccccc3Cl)o2)cc1Cl
InChIInChI=1S/C22H17Cl2N3O/c1-14-11-12-16(13-19(14)24)25-20(15-7-3-2-4-8-15)22-27-26-21(28-22)17-9-5-6-10-18(17)23/h2-13,20,25H,1H3/t20-/m1/s1
InChIKeyOBXWCHGFBITCOY-HXUWFJFHSA-N
MW410.30 g/mol
LogP6.55
Rot. Bonds5

About 3-chloro-N-[(R)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-4-methylaniline

3-chloro-N-[(R)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-4-methylaniline (PubChem CID 40646118) has the molecular formula C22H17Cl2N3O and a molecular weight of 410.30 g/mol. Its IUPAC name is 3-chloro-N-[(R)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-4-methylaniline.

Molecular Properties

Compound Name3-chloro-N-[(R)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-4-methylaniline
PubChem CID40646118
Molecular FormulaC22H17Cl2N3O
Molecular Weight410.30 g/mol
Exact Mass409.07
IUPAC Name3-chloro-N-[(R)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-4-methylaniline
SMILESCc1ccc(N[C@H](c2ccccc2)c2nnc(-c3ccccc3Cl)o2)cc1Cl
InChIInChI=1S/C22H17Cl2N3O/c1-14-11-12-16(13-19(14)24)25-20(15-7-3-2-4-8-15)22-27-26-21(28-22)17-9-5-6-10-18(17)23/h2-13,20,25H,1H3/t20-/m1/s1
InChIKeyOBXWCHGFBITCOY-HXUWFJFHSA-N
XLogP6.55
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.30
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(S)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-4-propan-2-ylaniline
CID 41173442
3-chloro-N-[(S)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-4-methoxyaniline
CID 41142796
3-chloro-N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methylaniline
CID 22432969
4-bromo-N-[(R)-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-methylaniline
CID 41123778
1-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-(3-fluoro-4-methylphenyl)urea
CID 20960259
1-[(S)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-(3-fluoro-4-methylphenyl)urea
CID 28914854
N-[(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-fluoro-4-methylaniline
CID 22432808
N-[(S)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-fluoro-4-methylaniline
CID 92656812
3-chloro-N-[(R)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-fluoroaniline
CID 92656819
N-[(R)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-4-methylbenzamide
CID 28886205
3-chloro-N-[(3-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methoxyaniline
CID 22432841
N-[(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,4-dimethoxyaniline
CID 22432817

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(R)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-4-methylaniline?
The IUPAC name of 3-chloro-N-[(R)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-4-methylaniline (CID 40646118) is 3-chloro-N-[(R)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-4-methylaniline.
What is the SMILES notation for 3-chloro-N-[(R)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-4-methylaniline?
The canonical SMILES for 3-chloro-N-[(R)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-4-methylaniline is Cc1ccc(N[C@H](c2ccccc2)c2nnc(-c3ccccc3Cl)o2)cc1Cl.
What is the InChIKey of 3-chloro-N-[(R)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-4-methylaniline?
The InChIKey is OBXWCHGFBITCOY-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H17Cl2N3O/c1-14-11-12-16(13-19(14)24)25-20(15-7-3-2-4-8-15)22-27-26-21(28-22)17-9-5-6-10-18(17)23/h2-13,20,25H,1H3/t20-/m1/s1.
What are the key properties of 3-chloro-N-[(R)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-4-methylaniline?
3-chloro-N-[(R)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-4-methylaniline has a molecular weight of 410.30 g/mol, XLogP of 6.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(R)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-4-methylaniline is sourced from PubChem (CID 40646118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).