N-[(1S)-1-[7-[2-[1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluorocyclohexane-1-carboxamide

C46H52F4N6O2 — CID 130457379

IUPACN-[(1S)-1-[7-[2-[1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluorocyclohexane-1-carboxamide
SMILESCC(C)(C)C(NC(=O)C1CCC(F)(F)CC1)c1nc2c(ccc3cc(-c4ccc5c(ccc6[nH]c([C@@H](NC(=O)C7CCC(F)(F)CC7)C(C)(C)C)nc65)c4)ccc32)[nH]1
InChIInChI=1S/C46H52F4N6O2/c1-43(2,3)37(55-41(57)25-15-19-45(47,48)20-16-25)39-51-33-13-9-29-23-27(7-11-31(29)35(33)53-39)28-8-12-32-30(24-28)10-14-34-36(32)54-40(52-34)38(44(4,5)6)56-42(58)26-17-21-46(49,50)22-18-26/h7-14,23-26,37-38H,15-22H2,1-6H3,(H,51,53)(H,52,54)(H,55,57)(H,56,58)/t37-,38?/m1/s1
InChIKeyKKXCMPPKCOUXMZ-MLPLAHBKSA-N
MW796.95 g/mol
LogP11.47
Rot. Bonds7

About N-[(1S)-1-[7-[2-[1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluorocyclohexane-1-carboxamide

N-[(1S)-1-[7-[2-[1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluorocyclohexane-1-carboxamide (PubChem CID 130457379) has the molecular formula C46H52F4N6O2 and a molecular weight of 796.95 g/mol. Its IUPAC name is N-[(1S)-1-[7-[2-[1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[7-[2-[1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluorocyclohexane-1-carboxamide
PubChem CID130457379
Molecular FormulaC46H52F4N6O2
Molecular Weight796.95 g/mol
Exact Mass796.41
IUPAC NameN-[(1S)-1-[7-[2-[1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluorocyclohexane-1-carboxamide
SMILESCC(C)(C)C(NC(=O)C1CCC(F)(F)CC1)c1nc2c(ccc3cc(-c4ccc5c(ccc6[nH]c([C@@H](NC(=O)C7CCC(F)(F)CC7)C(C)(C)C)nc65)c4)ccc32)[nH]1
InChIInChI=1S/C46H52F4N6O2/c1-43(2,3)37(55-41(57)25-15-19-45(47,48)20-16-25)39-51-33-13-9-29-23-27(7-11-31(29)35(33)53-39)28-8-12-32-30(24-28)10-14-34-36(32)54-40(52-34)38(44(4,5)6)56-42(58)26-17-21-46(49,50)22-18-26/h7-14,23-26,37-38H,15-22H2,1-6H3,(H,51,53)(H,52,54)(H,55,57)(H,56,58)/t37-,38?/m1/s1
InChIKeyKKXCMPPKCOUXMZ-MLPLAHBKSA-N
XLogP11.47
TPSA115.56 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.95
LogP ≤ 511.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze N-[(1S)-1-[7-[2-[1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluorocyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[7-[2-[1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluorocyclohexane-1-carboxamide?
The IUPAC name of N-[(1S)-1-[7-[2-[1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluorocyclohexane-1-carboxamide (CID 130457379) is N-[(1S)-1-[7-[2-[1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-[7-[2-[1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluorocyclohexane-1-carboxamide?
The canonical SMILES for N-[(1S)-1-[7-[2-[1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluorocyclohexane-1-carboxamide is CC(C)(C)C(NC(=O)C1CCC(F)(F)CC1)c1nc2c(ccc3cc(-c4ccc5c(ccc6[nH]c([C@@H](NC(=O)C7CCC(F)(F)CC7)C(C)(C)C)nc65)c4)ccc32)[nH]1.
What is the InChIKey of N-[(1S)-1-[7-[2-[1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluorocyclohexane-1-carboxamide?
The InChIKey is KKXCMPPKCOUXMZ-MLPLAHBKSA-N. The full InChI is InChI=1S/C46H52F4N6O2/c1-43(2,3)37(55-41(57)25-15-19-45(47,48)20-16-25)39-51-33-13-9-29-23-27(7-11-31(29)35(33)53-39)28-8-12-32-30(24-28)10-14-34-36(32)54-40(52-34)38(44(4,5)6)56-42(58)26-17-21-46(49,50)22-18-26/h7-14,23-26,37-38H,15-22H2,1-6H3,(H,51,53)(H,52,54)(H,55,57)(H,56,58)/t37-,38?/m1/s1.
What are the key properties of N-[(1S)-1-[7-[2-[1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluorocyclohexane-1-carboxamide?
N-[(1S)-1-[7-[2-[1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluorocyclohexane-1-carboxamide has a molecular weight of 796.95 g/mol, XLogP of 11.47, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[7-[2-[1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 130457379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).