2,3-diamino-N-(3-chloro-4-methoxyphenyl)-N'-(3-fluoro-4-methoxyphenyl)-2,3-bis(2-methoxyphenyl)-N,N'-bis[2-[4-(trifluoromethyl)phenyl]ethyl]butanediamide

C50H46ClF7N4O6 — CID 87551503

IUPAC2,3-diamino-N-(3-chloro-4-methoxyphenyl)-N'-(3-fluoro-4-methoxyphenyl)-2,3-bis(2-methoxyphenyl)-N,N'-bis[2-[4-(trifluoromethyl)phenyl]ethyl]butanediamide
SMILESCOc1ccc(N(CCc2ccc(C(F)(F)F)cc2)C(=O)C(N)(c2ccccc2OC)C(N)(C(=O)N(CCc2ccc(C(F)(F)F)cc2)c2ccc(OC)c(Cl)c2)c2ccccc2OC)cc1F
InChIInChI=1S/C50H46ClF7N4O6/c1-65-41-11-7-5-9-37(41)47(59,45(63)61(35-21-23-43(67-3)39(51)29-35)27-25-31-13-17-33(18-14-31)49(53,54)55)48(60,38-10-6-8-12-42(38)66-2)46(64)62(36-22-24-44(68-4)40(52)30-36)28-26-32-15-19-34(20-16-32)50(56,57)58/h5-24,29-30H,25-28,59-60H2,1-4H3
InChIKeySUMFKCMTRYVZBD-UHFFFAOYSA-N
MW967.38 g/mol
LogP10.11
Rot. Bonds17

About 2,3-diamino-N-(3-chloro-4-methoxyphenyl)-N'-(3-fluoro-4-methoxyphenyl)-2,3-bis(2-methoxyphenyl)-N,N'-bis[2-[4-(trifluoromethyl)phenyl]ethyl]butanediamide

2,3-diamino-N-(3-chloro-4-methoxyphenyl)-N'-(3-fluoro-4-methoxyphenyl)-2,3-bis(2-methoxyphenyl)-N,N'-bis[2-[4-(trifluoromethyl)phenyl]ethyl]butanediamide (PubChem CID 87551503) has the molecular formula C50H46ClF7N4O6 and a molecular weight of 967.38 g/mol. Its IUPAC name is 2,3-diamino-N-(3-chloro-4-methoxyphenyl)-N'-(3-fluoro-4-methoxyphenyl)-2,3-bis(2-methoxyphenyl)-N,N'-bis[2-[4-(trifluoromethyl)phenyl]ethyl]butanediamide.

Molecular Properties

Compound Name2,3-diamino-N-(3-chloro-4-methoxyphenyl)-N'-(3-fluoro-4-methoxyphenyl)-2,3-bis(2-methoxyphenyl)-N,N'-bis[2-[4-(trifluoromethyl)phenyl]ethyl]butanediamide
PubChem CID87551503
Molecular FormulaC50H46ClF7N4O6
Molecular Weight967.38 g/mol
Exact Mass966.30
IUPAC Name2,3-diamino-N-(3-chloro-4-methoxyphenyl)-N'-(3-fluoro-4-methoxyphenyl)-2,3-bis(2-methoxyphenyl)-N,N'-bis[2-[4-(trifluoromethyl)phenyl]ethyl]butanediamide
SMILESCOc1ccc(N(CCc2ccc(C(F)(F)F)cc2)C(=O)C(N)(c2ccccc2OC)C(N)(C(=O)N(CCc2ccc(C(F)(F)F)cc2)c2ccc(OC)c(Cl)c2)c2ccccc2OC)cc1F
InChIInChI=1S/C50H46ClF7N4O6/c1-65-41-11-7-5-9-37(41)47(59,45(63)61(35-21-23-43(67-3)39(51)29-35)27-25-31-13-17-33(18-14-31)49(53,54)55)48(60,38-10-6-8-12-42(38)66-2)46(64)62(36-22-24-44(68-4)40(52)30-36)28-26-32-15-19-34(20-16-32)50(56,57)58/h5-24,29-30H,25-28,59-60H2,1-4H3
InChIKeySUMFKCMTRYVZBD-UHFFFAOYSA-N
XLogP10.11
TPSA129.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.38
LogP ≤ 510.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2,3-diamino-N-(3-chloro-4-methoxyphenyl)-N'-(3-fluoro-4-methoxyphenyl)-2,3-bis(2-methoxyphenyl)-N,N'-bis[2-[4-(trifluoromethyl)phenyl]ethyl]butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3-diamino-N-(3-chloro-4-methoxyphenyl)-N'-(3-fluoro-4-methoxyphenyl)-2,3-bis(2-methoxyphenyl)-N,N'-bis[2-[4-(trifluoromethyl)phenyl]ethyl]butanediamide?
The IUPAC name of 2,3-diamino-N-(3-chloro-4-methoxyphenyl)-N'-(3-fluoro-4-methoxyphenyl)-2,3-bis(2-methoxyphenyl)-N,N'-bis[2-[4-(trifluoromethyl)phenyl]ethyl]butanediamide (CID 87551503) is 2,3-diamino-N-(3-chloro-4-methoxyphenyl)-N'-(3-fluoro-4-methoxyphenyl)-2,3-bis(2-methoxyphenyl)-N,N'-bis[2-[4-(trifluoromethyl)phenyl]ethyl]butanediamide.
What is the SMILES notation for 2,3-diamino-N-(3-chloro-4-methoxyphenyl)-N'-(3-fluoro-4-methoxyphenyl)-2,3-bis(2-methoxyphenyl)-N,N'-bis[2-[4-(trifluoromethyl)phenyl]ethyl]butanediamide?
The canonical SMILES for 2,3-diamino-N-(3-chloro-4-methoxyphenyl)-N'-(3-fluoro-4-methoxyphenyl)-2,3-bis(2-methoxyphenyl)-N,N'-bis[2-[4-(trifluoromethyl)phenyl]ethyl]butanediamide is COc1ccc(N(CCc2ccc(C(F)(F)F)cc2)C(=O)C(N)(c2ccccc2OC)C(N)(C(=O)N(CCc2ccc(C(F)(F)F)cc2)c2ccc(OC)c(Cl)c2)c2ccccc2OC)cc1F.
What is the InChIKey of 2,3-diamino-N-(3-chloro-4-methoxyphenyl)-N'-(3-fluoro-4-methoxyphenyl)-2,3-bis(2-methoxyphenyl)-N,N'-bis[2-[4-(trifluoromethyl)phenyl]ethyl]butanediamide?
The InChIKey is SUMFKCMTRYVZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H46ClF7N4O6/c1-65-41-11-7-5-9-37(41)47(59,45(63)61(35-21-23-43(67-3)39(51)29-35)27-25-31-13-17-33(18-14-31)49(53,54)55)48(60,38-10-6-8-12-42(38)66-2)46(64)62(36-22-24-44(68-4)40(52)30-36)28-26-32-15-19-34(20-16-32)50(56,57)58/h5-24,29-30H,25-28,59-60H2,1-4H3.
What are the key properties of 2,3-diamino-N-(3-chloro-4-methoxyphenyl)-N'-(3-fluoro-4-methoxyphenyl)-2,3-bis(2-methoxyphenyl)-N,N'-bis[2-[4-(trifluoromethyl)phenyl]ethyl]butanediamide?
2,3-diamino-N-(3-chloro-4-methoxyphenyl)-N'-(3-fluoro-4-methoxyphenyl)-2,3-bis(2-methoxyphenyl)-N,N'-bis[2-[4-(trifluoromethyl)phenyl]ethyl]butanediamide has a molecular weight of 967.38 g/mol, XLogP of 10.11, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diamino-N-(3-chloro-4-methoxyphenyl)-N'-(3-fluoro-4-methoxyphenyl)-2,3-bis(2-methoxyphenyl)-N,N'-bis[2-[4-(trifluoromethyl)phenyl]ethyl]butanediamide is sourced from PubChem (CID 87551503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).