N-[(2S,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methyl-4-(trifluoromethyl)benzamide

C36H29F3N4O4 — CID 162610511

IUPACN-[(2S,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methyl-4-(trifluoromethyl)benzamide
SMILESCOC1[C@H](N(C)C(=O)c2ccc(C(F)(F)F)cc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIInChI=1S/C36H29F3N4O4/c1-35-32(46-3)25(41(2)34(45)18-12-14-19(15-13-18)36(37,38)39)16-26(47-35)42-23-10-6-4-8-20(23)28-29-22(17-40-33(29)44)27-21-9-5-7-11-24(21)43(35)31(27)30(28)42/h4-15,25-26,32H,16-17H2,1-3H3,(H,40,44)/t25-,26-,32?,35+/m1/s1
InChIKeyTZJFOGZRPCNUEQ-ZJXLQNGZSA-N
MW638.65 g/mol
LogP6.93
Rot. Bonds3

About N-[(2S,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methyl-4-(trifluoromethyl)benzamide

N-[(2S,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methyl-4-(trifluoromethyl)benzamide (PubChem CID 162610511) has the molecular formula C36H29F3N4O4 and a molecular weight of 638.65 g/mol. Its IUPAC name is N-[(2S,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methyl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(2S,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methyl-4-(trifluoromethyl)benzamide
PubChem CID162610511
Molecular FormulaC36H29F3N4O4
Molecular Weight638.65 g/mol
Exact Mass638.21
IUPAC NameN-[(2S,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methyl-4-(trifluoromethyl)benzamide
SMILESCOC1[C@H](N(C)C(=O)c2ccc(C(F)(F)F)cc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIInChI=1S/C36H29F3N4O4/c1-35-32(46-3)25(41(2)34(45)18-12-14-19(15-13-18)36(37,38)39)16-26(47-35)42-23-10-6-4-8-20(23)28-29-22(17-40-33(29)44)27-21-9-5-7-11-24(21)43(35)31(27)30(28)42/h4-15,25-26,32H,16-17H2,1-3H3,(H,40,44)/t25-,26-,32?,35+/m1/s1
InChIKeyTZJFOGZRPCNUEQ-ZJXLQNGZSA-N
XLogP6.93
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.65
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(2S,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methyl-4-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methyl-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[(2S,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methyl-4-(trifluoromethyl)benzamide (CID 162610511) is N-[(2S,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methyl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(2S,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methyl-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(2S,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methyl-4-(trifluoromethyl)benzamide is COC1[C@H](N(C)C(=O)c2ccc(C(F)(F)F)cc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4.
What is the InChIKey of N-[(2S,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methyl-4-(trifluoromethyl)benzamide?
The InChIKey is TZJFOGZRPCNUEQ-ZJXLQNGZSA-N. The full InChI is InChI=1S/C36H29F3N4O4/c1-35-32(46-3)25(41(2)34(45)18-12-14-19(15-13-18)36(37,38)39)16-26(47-35)42-23-10-6-4-8-20(23)28-29-22(17-40-33(29)44)27-21-9-5-7-11-24(21)43(35)31(27)30(28)42/h4-15,25-26,32H,16-17H2,1-3H3,(H,40,44)/t25-,26-,32?,35+/m1/s1.
What are the key properties of N-[(2S,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methyl-4-(trifluoromethyl)benzamide?
N-[(2S,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methyl-4-(trifluoromethyl)benzamide has a molecular weight of 638.65 g/mol, XLogP of 6.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methyl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 162610511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).