4-chloro-N-[N-[1,3-diamino-3-(3,5-difluorophenyl)propyl]-N'-(2-methylbutyl)carbamimidoyl]-3-fluorobenzamide

C22H27ClF3N5O — CID 118376216

IUPAC4-chloro-N-[N-[1,3-diamino-3-(3,5-difluorophenyl)propyl]-N'-(2-methylbutyl)carbamimidoyl]-3-fluorobenzamide
SMILESCCC(C)C/N=C(\NC(=O)c1ccc(Cl)c(F)c1)NC(N)CC(N)c1cc(F)cc(F)c1
InChIInChI=1S/C22H27ClF3N5O/c1-3-12(2)11-29-22(31-21(32)13-4-5-17(23)18(26)8-13)30-20(28)10-19(27)14-6-15(24)9-16(25)7-14/h4-9,12,19-20H,3,10-11,27-28H2,1-2H3,(H2,29,30,31,32)
InChIKeyDURYSAQNWSUTNP-UHFFFAOYSA-N
MW469.94 g/mol
LogP3.85
Rot. Bonds8

About 4-chloro-N-[N-[1,3-diamino-3-(3,5-difluorophenyl)propyl]-N'-(2-methylbutyl)carbamimidoyl]-3-fluorobenzamide

4-chloro-N-[N-[1,3-diamino-3-(3,5-difluorophenyl)propyl]-N'-(2-methylbutyl)carbamimidoyl]-3-fluorobenzamide (PubChem CID 118376216) has the molecular formula C22H27ClF3N5O and a molecular weight of 469.94 g/mol. Its IUPAC name is 4-chloro-N-[N-[1,3-diamino-3-(3,5-difluorophenyl)propyl]-N'-(2-methylbutyl)carbamimidoyl]-3-fluorobenzamide.

Molecular Properties

Compound Name4-chloro-N-[N-[1,3-diamino-3-(3,5-difluorophenyl)propyl]-N'-(2-methylbutyl)carbamimidoyl]-3-fluorobenzamide
PubChem CID118376216
Molecular FormulaC22H27ClF3N5O
Molecular Weight469.94 g/mol
Exact Mass469.19
IUPAC Name4-chloro-N-[N-[1,3-diamino-3-(3,5-difluorophenyl)propyl]-N'-(2-methylbutyl)carbamimidoyl]-3-fluorobenzamide
SMILESCCC(C)C/N=C(\NC(=O)c1ccc(Cl)c(F)c1)NC(N)CC(N)c1cc(F)cc(F)c1
InChIInChI=1S/C22H27ClF3N5O/c1-3-12(2)11-29-22(31-21(32)13-4-5-17(23)18(26)8-13)30-20(28)10-19(27)14-6-15(24)9-16(25)7-14/h4-9,12,19-20H,3,10-11,27-28H2,1-2H3,(H2,29,30,31,32)
InChIKeyDURYSAQNWSUTNP-UHFFFAOYSA-N
XLogP3.85
TPSA105.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.94
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

US10807959, Example B5
CID 146370875
US10807959, Example B47
CID 146371153
4-chloro-N-{[(1-phenylethyl)amino]carbonyl}benzamide
CID 6456925
N-[2-(4-Chloro-phenyl)-ethyl]-N''-(4-methyl-benzoyl)-guanidine
CID 22149216
N-(4-Chloro-benzoyl)-N''-(4-phenyl-butyl)-guanidine
CID 22149356
6-(4-chlorobenzoyl)-3-prop-2-ynyl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one;hydrochloride
CID 57378578
6-(4-chlorobenzoyl)-3-prop-2-ynyl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 57378579
6-(4-chlorobenzoyl)-2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-prop-2-ynyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 57378580
6-(4-chlorobenzoyl)-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 66685749
3-but-2-ynyl-6-(4-chlorobenzoyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 66685761
6-(4-chlorobenzoyl)-2-[[1-(4-chlorophenyl)-4,4,4-trifluorobutyl]amino]-3-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 66685769
6-(4-chlorobenzoyl)-2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]-3-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 66686112

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[N-[1,3-diamino-3-(3,5-difluorophenyl)propyl]-N'-(2-methylbutyl)carbamimidoyl]-3-fluorobenzamide?
The IUPAC name of 4-chloro-N-[N-[1,3-diamino-3-(3,5-difluorophenyl)propyl]-N'-(2-methylbutyl)carbamimidoyl]-3-fluorobenzamide (CID 118376216) is 4-chloro-N-[N-[1,3-diamino-3-(3,5-difluorophenyl)propyl]-N'-(2-methylbutyl)carbamimidoyl]-3-fluorobenzamide.
What is the SMILES notation for 4-chloro-N-[N-[1,3-diamino-3-(3,5-difluorophenyl)propyl]-N'-(2-methylbutyl)carbamimidoyl]-3-fluorobenzamide?
The canonical SMILES for 4-chloro-N-[N-[1,3-diamino-3-(3,5-difluorophenyl)propyl]-N'-(2-methylbutyl)carbamimidoyl]-3-fluorobenzamide is CCC(C)C/N=C(\NC(=O)c1ccc(Cl)c(F)c1)NC(N)CC(N)c1cc(F)cc(F)c1.
What is the InChIKey of 4-chloro-N-[N-[1,3-diamino-3-(3,5-difluorophenyl)propyl]-N'-(2-methylbutyl)carbamimidoyl]-3-fluorobenzamide?
The InChIKey is DURYSAQNWSUTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClF3N5O/c1-3-12(2)11-29-22(31-21(32)13-4-5-17(23)18(26)8-13)30-20(28)10-19(27)14-6-15(24)9-16(25)7-14/h4-9,12,19-20H,3,10-11,27-28H2,1-2H3,(H2,29,30,31,32).
What are the key properties of 4-chloro-N-[N-[1,3-diamino-3-(3,5-difluorophenyl)propyl]-N'-(2-methylbutyl)carbamimidoyl]-3-fluorobenzamide?
4-chloro-N-[N-[1,3-diamino-3-(3,5-difluorophenyl)propyl]-N'-(2-methylbutyl)carbamimidoyl]-3-fluorobenzamide has a molecular weight of 469.94 g/mol, XLogP of 3.85, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[N-[1,3-diamino-3-(3,5-difluorophenyl)propyl]-N'-(2-methylbutyl)carbamimidoyl]-3-fluorobenzamide is sourced from PubChem (CID 118376216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).