trans-(1S,3R)-3-[4-[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]phenyl]-2,2-difluoro-1-methyl-N-[1-[(methylsulfonimidoyl)methyl]cyclobutyl]cyclopropane-1-carboxamide

C27H28ClF5N6O2S — CID 171814824

IUPACtrans-(1S,3R)-3-[4-[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]phenyl]-2,2-difluoro-1-methyl-N-[1-[(methylsulfonimidoyl)methyl]cyclobutyl]cyclopropane-1-carboxamide
SMILES[H]N=S(C)(=O)CC1(NC(=O)[C@]2(C)[C@@H](c3ccc(N4C[C@@](C)(C(F)(F)F)c5c4cnc4cc(Cl)nn54)cc3)C2(F)F)CCC1
InChIInChI=1S/C27H28ClF5N6O2S/c1-23(27(31,32)33)13-38(17-12-35-19-11-18(28)37-39(19)21(17)23)16-7-5-15(6-8-16)20-24(2,26(20,29)30)22(40)36-25(9-4-10-25)14-42(3,34)41/h5-8,11-12,20,34H,4,9-10,13-14H2,1-3H3,(H,36,40)/t20-,23-,24+,42?/m1/s1
InChIKeyQHRDAOUBQKJFLA-BQBWDADOSA-N
MW631.07 g/mol
LogP5.81
Rot. Bonds6

About trans-(1S,3R)-3-[4-[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]phenyl]-2,2-difluoro-1-methyl-N-[1-[(methylsulfonimidoyl)methyl]cyclobutyl]cyclopropane-1-carboxamide

trans-(1S,3R)-3-[4-[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]phenyl]-2,2-difluoro-1-methyl-N-[1-[(methylsulfonimidoyl)methyl]cyclobutyl]cyclopropane-1-carboxamide (PubChem CID 171814824) has the molecular formula C27H28ClF5N6O2S and a molecular weight of 631.07 g/mol. Its IUPAC name is trans-(1S,3R)-3-[4-[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]phenyl]-2,2-difluoro-1-methyl-N-[1-[(methylsulfonimidoyl)methyl]cyclobutyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3R)-3-[4-[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]phenyl]-2,2-difluoro-1-methyl-N-[1-[(methylsulfonimidoyl)methyl]cyclobutyl]cyclopropane-1-carboxamide
PubChem CID171814824
Molecular FormulaC27H28ClF5N6O2S
Molecular Weight631.07 g/mol
Exact Mass630.16
IUPAC Nametrans-(1S,3R)-3-[4-[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]phenyl]-2,2-difluoro-1-methyl-N-[1-[(methylsulfonimidoyl)methyl]cyclobutyl]cyclopropane-1-carboxamide
SMILES[H]N=S(C)(=O)CC1(NC(=O)[C@]2(C)[C@@H](c3ccc(N4C[C@@](C)(C(F)(F)F)c5c4cnc4cc(Cl)nn54)cc3)C2(F)F)CCC1
InChIInChI=1S/C27H28ClF5N6O2S/c1-23(27(31,32)33)13-38(17-12-35-19-11-18(28)37-39(19)21(17)23)16-7-5-15(6-8-16)20-24(2,26(20,29)30)22(40)36-25(9-4-10-25)14-42(3,34)41/h5-8,11-12,20,34H,4,9-10,13-14H2,1-3H3,(H,36,40)/t20-,23-,24+,42?/m1/s1
InChIKeyQHRDAOUBQKJFLA-BQBWDADOSA-N
XLogP5.81
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.07
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze trans-(1S,3R)-3-[4-[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]phenyl]-2,2-difluoro-1-methyl-N-[1-[(methylsulfonimidoyl)methyl]cyclobutyl]cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-3-[4-[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]phenyl]-2,2-difluoro-1-methyl-N-[1-[(methylsulfonimidoyl)methyl]cyclobutyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,3R)-3-[4-[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]phenyl]-2,2-difluoro-1-methyl-N-[1-[(methylsulfonimidoyl)methyl]cyclobutyl]cyclopropane-1-carboxamide (CID 171814824) is trans-(1S,3R)-3-[4-[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]phenyl]-2,2-difluoro-1-methyl-N-[1-[(methylsulfonimidoyl)methyl]cyclobutyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,3R)-3-[4-[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]phenyl]-2,2-difluoro-1-methyl-N-[1-[(methylsulfonimidoyl)methyl]cyclobutyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,3R)-3-[4-[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]phenyl]-2,2-difluoro-1-methyl-N-[1-[(methylsulfonimidoyl)methyl]cyclobutyl]cyclopropane-1-carboxamide is [H]N=S(C)(=O)CC1(NC(=O)[C@]2(C)[C@@H](c3ccc(N4C[C@@](C)(C(F)(F)F)c5c4cnc4cc(Cl)nn54)cc3)C2(F)F)CCC1.
What is the InChIKey of trans-(1S,3R)-3-[4-[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]phenyl]-2,2-difluoro-1-methyl-N-[1-[(methylsulfonimidoyl)methyl]cyclobutyl]cyclopropane-1-carboxamide?
The InChIKey is QHRDAOUBQKJFLA-BQBWDADOSA-N. The full InChI is InChI=1S/C27H28ClF5N6O2S/c1-23(27(31,32)33)13-38(17-12-35-19-11-18(28)37-39(19)21(17)23)16-7-5-15(6-8-16)20-24(2,26(20,29)30)22(40)36-25(9-4-10-25)14-42(3,34)41/h5-8,11-12,20,34H,4,9-10,13-14H2,1-3H3,(H,36,40)/t20-,23-,24+,42?/m1/s1.
What are the key properties of trans-(1S,3R)-3-[4-[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]phenyl]-2,2-difluoro-1-methyl-N-[1-[(methylsulfonimidoyl)methyl]cyclobutyl]cyclopropane-1-carboxamide?
trans-(1S,3R)-3-[4-[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]phenyl]-2,2-difluoro-1-methyl-N-[1-[(methylsulfonimidoyl)methyl]cyclobutyl]cyclopropane-1-carboxamide has a molecular weight of 631.07 g/mol, XLogP of 5.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-3-[4-[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]phenyl]-2,2-difluoro-1-methyl-N-[1-[(methylsulfonimidoyl)methyl]cyclobutyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 171814824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).