tert-butyl 4-[[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]methyl]piperazine-1-carboxylate

C29H31Cl2N5O4 — CID 20747516

IUPACtert-butyl 4-[[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1
InChIInChI=1S/C29H31Cl2N5O4/c1-29(2,3)40-28(39)36-14-12-35(13-15-36)18-19-4-6-20(7-5-19)26(37)33-24-10-8-21(30)16-23(24)27(38)34-25-11-9-22(31)17-32-25/h4-11,16-17H,12-15,18H2,1-3H3,(H,33,37)(H,32,34,38)
InChIKeyAMUYEJBNJWPNJT-UHFFFAOYSA-N
MW584.50 g/mol
LogP5.95
Rot. Bonds6

About tert-butyl 4-[[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 20747516) has the molecular formula C29H31Cl2N5O4 and a molecular weight of 584.50 g/mol. Its IUPAC name is tert-butyl 4-[[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]methyl]piperazine-1-carboxylate
PubChem CID20747516
Molecular FormulaC29H31Cl2N5O4
Molecular Weight584.50 g/mol
Exact Mass583.18
IUPAC Nametert-butyl 4-[[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1
InChIInChI=1S/C29H31Cl2N5O4/c1-29(2,3)40-28(39)36-14-12-35(13-15-36)18-19-4-6-20(7-5-19)26(37)33-24-10-8-21(30)16-23(24)27(38)34-25-11-9-22(31)17-32-25/h4-11,16-17H,12-15,18H2,1-3H3,(H,33,37)(H,32,34,38)
InChIKeyAMUYEJBNJWPNJT-UHFFFAOYSA-N
XLogP5.95
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.50
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[(4-ethylpiperidin-1-yl)methyl]benzoyl]amino]benzamide
CID 142082750
tert-butyl 4-[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]phenyl]-1,4-diazepane-1-carboxylate
CID 21075308
tert-butyl 4-[5-[[4-chloro-2-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]carbamoyl]pyrazin-2-yl]-1,4-diazepane-1-carboxylate
CID 21072692
2-[[4-(azetidin-1-ylmethyl)benzoyl]amino]-5-methyl-N-(5-methyl-2-pyridinyl)benzamide
CID 70883763
N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-1-(pyridin-4-ylmethyl)piperidine-4-carboxamide
CID 20598018
tert-butyl 4-[5-tert-butyl-2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]phenoxy]piperidine-1-carboxylate
CID 68535476
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide
CID 10162145
tert-butyl 4-[(1E,3Z)-1,4-diamino-5-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methylanilino]-5-oxopenta-1,3-dienyl]-1,4-diazepane-1-carboxylate
CID 142112034
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]benzoyl]amino]benzamide
CID 18727832
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(imidazol-1-ylmethyl)benzoyl]amino]benzamide;5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(piperidin-1-ylmethyl)benzoyl]amino]benzamide;5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(triazol-1-ylmethyl)benzoyl]amino]benzamide;5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(1,2,4-triazol-4-ylmethyl)benzoyl]amino]benzamide
CID 157471267
tert-butyl 4-[5-tert-butyl-2-[[4-chloro-2-(pyridin-2-ylcarbamoyl)phenyl]carbamoyl]phenoxy]piperidine-1-carboxylate
CID 68532400
tert-butyl 4-[6-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-5-methoxycarbonylphenyl]carbamoyl]pyridazin-3-yl]-1,4-diazepane-1-carboxylate
CID 21072716

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]methyl]piperazine-1-carboxylate (CID 20747516) is tert-butyl 4-[[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is AMUYEJBNJWPNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl2N5O4/c1-29(2,3)40-28(39)36-14-12-35(13-15-36)18-19-4-6-20(7-5-19)26(37)33-24-10-8-21(30)16-23(24)27(38)34-25-11-9-22(31)17-32-25/h4-11,16-17H,12-15,18H2,1-3H3,(H,33,37)(H,32,34,38).
What are the key properties of tert-butyl 4-[[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 584.50 g/mol, XLogP of 5.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 20747516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).