3-chloro-4-[4-methyl-3-(pyrrolidin-1-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-1-carbonyl]benzamide;bis(2,2,2-trifluoroacetic acid)

C27H29ClF6N4O6 — CID 87459758

IUPAC3-chloro-4-[4-methyl-3-(pyrrolidin-1-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-1-carbonyl]benzamide;bis(2,2,2-trifluoroacetic acid)
SMILESCN1Cc2ccccc2N(C(=O)c2ccc(C(N)=O)cc2Cl)CC1CN1CCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H27ClN4O2.2C2HF3O2/c1-26-13-17-6-2-3-7-21(17)28(15-18(26)14-27-10-4-5-11-27)23(30)19-9-8-16(22(25)29)12-20(19)24;2*3-2(4,5)1(6)7/h2-3,6-9,12,18H,4-5,10-11,13-15H2,1H3,(H2,25,29);2*(H,6,7)
InChIKeyRDXLTPFIDVMEFP-UHFFFAOYSA-N
MW654.99 g/mol
LogP4.26
Rot. Bonds4

About 3-chloro-4-[4-methyl-3-(pyrrolidin-1-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-1-carbonyl]benzamide;bis(2,2,2-trifluoroacetic acid)

3-chloro-4-[4-methyl-3-(pyrrolidin-1-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-1-carbonyl]benzamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87459758) has the molecular formula C27H29ClF6N4O6 and a molecular weight of 654.99 g/mol. Its IUPAC name is 3-chloro-4-[4-methyl-3-(pyrrolidin-1-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-1-carbonyl]benzamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-chloro-4-[4-methyl-3-(pyrrolidin-1-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-1-carbonyl]benzamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID87459758
Molecular FormulaC27H29ClF6N4O6
Molecular Weight654.99 g/mol
Exact Mass654.17
IUPAC Name3-chloro-4-[4-methyl-3-(pyrrolidin-1-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-1-carbonyl]benzamide;bis(2,2,2-trifluoroacetic acid)
SMILESCN1Cc2ccccc2N(C(=O)c2ccc(C(N)=O)cc2Cl)CC1CN1CCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H27ClN4O2.2C2HF3O2/c1-26-13-17-6-2-3-7-21(17)28(15-18(26)14-27-10-4-5-11-27)23(30)19-9-8-16(22(25)29)12-20(19)24;2*3-2(4,5)1(6)7/h2-3,6-9,12,18H,4-5,10-11,13-15H2,1H3,(H2,25,29);2*(H,6,7)
InChIKeyRDXLTPFIDVMEFP-UHFFFAOYSA-N
XLogP4.26
TPSA144.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.99
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-N-[4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44524272
3-chloro-N-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44524370
N-(4-chlorophenyl)-4-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 44530004
4-[(4-benzyl-1,4-diazepan-1-yl)methyl]-N-(4-chlorophenyl)benzamide;2,2,2-trifluoroacetic acid
CID 44530006
N-(4-chlorophenyl)-4-[[4-[(3-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 44530014
N-(4-chlorophenyl)-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 44530020
N-(4-chlorophenyl)-4-[[4-(3-methylbutyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 44530030
N-(4-chlorophenyl)-4-[[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 44530012
N-(4-chlorophenyl)-4-[(4-hexyl-1,4-diazepan-1-yl)methyl]benzamide;2,2,2-trifluoroacetic acid
CID 44530036
4-[[4-[(3-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-ethylphenyl)benzamide;2,2,2-trifluoroacetic acid
CID 44530080
[(3R)-4-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-3-methylpiperazin-1-yl]-[2-chloro-4-(trifluoromethyl)phenyl]methanone
CID 172445120
[(3R)-4-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-3-ethylpiperazin-1-yl]-[2-chloro-4-(trifluoromethyl)phenyl]methanone
CID 172464658

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[4-methyl-3-(pyrrolidin-1-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-1-carbonyl]benzamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-chloro-4-[4-methyl-3-(pyrrolidin-1-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-1-carbonyl]benzamide;bis(2,2,2-trifluoroacetic acid) (CID 87459758) is 3-chloro-4-[4-methyl-3-(pyrrolidin-1-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-1-carbonyl]benzamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-chloro-4-[4-methyl-3-(pyrrolidin-1-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-1-carbonyl]benzamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-chloro-4-[4-methyl-3-(pyrrolidin-1-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-1-carbonyl]benzamide;bis(2,2,2-trifluoroacetic acid) is CN1Cc2ccccc2N(C(=O)c2ccc(C(N)=O)cc2Cl)CC1CN1CCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-chloro-4-[4-methyl-3-(pyrrolidin-1-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-1-carbonyl]benzamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is RDXLTPFIDVMEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O2.2C2HF3O2/c1-26-13-17-6-2-3-7-21(17)28(15-18(26)14-27-10-4-5-11-27)23(30)19-9-8-16(22(25)29)12-20(19)24;2*3-2(4,5)1(6)7/h2-3,6-9,12,18H,4-5,10-11,13-15H2,1H3,(H2,25,29);2*(H,6,7).
What are the key properties of 3-chloro-4-[4-methyl-3-(pyrrolidin-1-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-1-carbonyl]benzamide;bis(2,2,2-trifluoroacetic acid)?
3-chloro-4-[4-methyl-3-(pyrrolidin-1-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-1-carbonyl]benzamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 654.99 g/mol, XLogP of 4.26, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[4-methyl-3-(pyrrolidin-1-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-1-carbonyl]benzamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87459758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).