tert-butyl N-[(12R)-6,18-bis(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaen-20-yl]carbamate

C24H29F6N5O3 — CID 163377135

IUPACtert-butyl N-[(12R)-6,18-bis(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaen-20-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(C(F)(F)F)CCCCC[C@@H]1CCCN21
InChIInChI=1S/C24H29F6N5O3/c1-22(2,3)38-21(36)31-16-12-15(24(28,29)30)18-32-17(16)20-34-33-19(37-20)14(23(25,26)27)10-6-4-5-8-13-9-7-11-35(13)18/h12-14H,4-11H2,1-3H3,(H,31,36)/t13-,14?/m1/s1
InChIKeyBKAVHQWFKICYEO-KWCCSABGSA-N
MW549.52 g/mol
LogP7.08
Rot. Bonds1

About tert-butyl N-[(12R)-6,18-bis(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaen-20-yl]carbamate

tert-butyl N-[(12R)-6,18-bis(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaen-20-yl]carbamate (PubChem CID 163377135) has the molecular formula C24H29F6N5O3 and a molecular weight of 549.52 g/mol. Its IUPAC name is tert-butyl N-[(12R)-6,18-bis(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaen-20-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(12R)-6,18-bis(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaen-20-yl]carbamate
PubChem CID163377135
Molecular FormulaC24H29F6N5O3
Molecular Weight549.52 g/mol
Exact Mass549.22
IUPAC Nametert-butyl N-[(12R)-6,18-bis(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaen-20-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(C(F)(F)F)CCCCC[C@@H]1CCCN21
InChIInChI=1S/C24H29F6N5O3/c1-22(2,3)38-21(36)31-16-12-15(24(28,29)30)18-32-17(16)20-34-33-19(37-20)14(23(25,26)27)10-6-4-5-8-13-9-7-11-35(13)18/h12-14H,4-11H2,1-3H3,(H,31,36)/t13-,14?/m1/s1
InChIKeyBKAVHQWFKICYEO-KWCCSABGSA-N
XLogP7.08
TPSA93.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.52
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(12R)-6,18-bis(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaen-20-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(12R)-6,18-bis(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaen-20-yl]carbamate?
The IUPAC name of tert-butyl N-[(12R)-6,18-bis(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaen-20-yl]carbamate (CID 163377135) is tert-butyl N-[(12R)-6,18-bis(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaen-20-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(12R)-6,18-bis(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaen-20-yl]carbamate?
The canonical SMILES for tert-butyl N-[(12R)-6,18-bis(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaen-20-yl]carbamate is CC(C)(C)OC(=O)Nc1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(C(F)(F)F)CCCCC[C@@H]1CCCN21.
What is the InChIKey of tert-butyl N-[(12R)-6,18-bis(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaen-20-yl]carbamate?
The InChIKey is BKAVHQWFKICYEO-KWCCSABGSA-N. The full InChI is InChI=1S/C24H29F6N5O3/c1-22(2,3)38-21(36)31-16-12-15(24(28,29)30)18-32-17(16)20-34-33-19(37-20)14(23(25,26)27)10-6-4-5-8-13-9-7-11-35(13)18/h12-14H,4-11H2,1-3H3,(H,31,36)/t13-,14?/m1/s1.
What are the key properties of tert-butyl N-[(12R)-6,18-bis(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaen-20-yl]carbamate?
tert-butyl N-[(12R)-6,18-bis(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaen-20-yl]carbamate has a molecular weight of 549.52 g/mol, XLogP of 7.08, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(12R)-6,18-bis(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaen-20-yl]carbamate is sourced from PubChem (CID 163377135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).