N-[(16E)-14-methyl-3-(trifluoromethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide

C34H31F3N6O3 — CID 134166156

IUPACN-[(16E)-14-methyl-3-(trifluoromethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1ccc(C(=O)Nc2cc3cc(c2)Nc2ncc(C(F)(F)F)c(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)cc1
InChIInChI=1S/C34H31F3N6O3/c1-3-30(44)39-25-12-10-23(11-13-25)32(45)40-26-16-22-17-27(19-26)41-33-38-20-29(34(35,36)37)31(42-33)24-8-7-9-28(18-24)46-15-6-4-5-14-43(2)21-22/h3-5,7-13,16-20H,1,6,14-15,21H2,2H3,(H,39,44)(H,40,45)(H,38,41,42)/b5-4-
InChIKeyMLDFFQQHUBERSW-PLNGDYQASA-N
MW628.66 g/mol
LogP7.05
Rot. Bonds4

About N-[(16E)-14-methyl-3-(trifluoromethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide

N-[(16E)-14-methyl-3-(trifluoromethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide (PubChem CID 134166156) has the molecular formula C34H31F3N6O3 and a molecular weight of 628.66 g/mol. Its IUPAC name is N-[(16E)-14-methyl-3-(trifluoromethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide.

Molecular Properties

Compound NameN-[(16E)-14-methyl-3-(trifluoromethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide
PubChem CID134166156
Molecular FormulaC34H31F3N6O3
Molecular Weight628.66 g/mol
Exact Mass628.24
IUPAC NameN-[(16E)-14-methyl-3-(trifluoromethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1ccc(C(=O)Nc2cc3cc(c2)Nc2ncc(C(F)(F)F)c(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)cc1
InChIInChI=1S/C34H31F3N6O3/c1-3-30(44)39-25-12-10-23(11-13-25)32(45)40-26-16-22-17-27(19-26)41-33-38-20-29(34(35,36)37)31(42-33)24-8-7-9-28(18-24)46-15-6-4-5-14-43(2)21-22/h3-5,7-13,16-20H,1,6,14-15,21H2,2H3,(H,39,44)(H,40,45)(H,38,41,42)/b5-4-
InChIKeyMLDFFQQHUBERSW-PLNGDYQASA-N
XLogP7.05
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.66
LogP ≤ 57.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(16E)-14-methyl-3-(trifluoromethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide?
The IUPAC name of N-[(16E)-14-methyl-3-(trifluoromethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide (CID 134166156) is N-[(16E)-14-methyl-3-(trifluoromethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide.
What is the SMILES notation for N-[(16E)-14-methyl-3-(trifluoromethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide?
The canonical SMILES for N-[(16E)-14-methyl-3-(trifluoromethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide is C=CC(=O)Nc1ccc(C(=O)Nc2cc3cc(c2)Nc2ncc(C(F)(F)F)c(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)cc1.
What is the InChIKey of N-[(16E)-14-methyl-3-(trifluoromethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide?
The InChIKey is MLDFFQQHUBERSW-PLNGDYQASA-N. The full InChI is InChI=1S/C34H31F3N6O3/c1-3-30(44)39-25-12-10-23(11-13-25)32(45)40-26-16-22-17-27(19-26)41-33-38-20-29(34(35,36)37)31(42-33)24-8-7-9-28(18-24)46-15-6-4-5-14-43(2)21-22/h3-5,7-13,16-20H,1,6,14-15,21H2,2H3,(H,39,44)(H,40,45)(H,38,41,42)/b5-4-.
What are the key properties of N-[(16E)-14-methyl-3-(trifluoromethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide?
N-[(16E)-14-methyl-3-(trifluoromethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide has a molecular weight of 628.66 g/mol, XLogP of 7.05, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(16E)-14-methyl-3-(trifluoromethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide is sourced from PubChem (CID 134166156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).