(3aR,11aS)-6-chloro-5-[[1-(2-fluoroethyl)piperidin-4-yl]methyl]-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione

C28H32ClF4N5O2 — CID 172550628

IUPAC(3aR,11aS)-6-chloro-5-[[1-(2-fluoroethyl)piperidin-4-yl]methyl]-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione
SMILESCc1cc(C(F)(F)F)cc(N2C(=O)C[C@@H]3CN(CC4CCN(CCF)CC4)c4c(Cl)cccc4N(C)C(=O)[C@H]32)n1
InChIInChI=1S/C28H32ClF4N5O2/c1-17-12-20(28(31,32)33)14-23(34-17)38-24(39)13-19-16-37(15-18-6-9-36(10-7-18)11-8-30)26-21(29)4-3-5-22(26)35(2)27(40)25(19)38/h3-5,12,14,18-19,25H,6-11,13,15-16H2,1-2H3/t19-,25+/m1/s1
InChIKeyHLUIGJUTZBCMQA-CLOONOSVSA-N
MW582.04 g/mol
LogP4.95
Rot. Bonds5

About (3aR,11aS)-6-chloro-5-[[1-(2-fluoroethyl)piperidin-4-yl]methyl]-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione

(3aR,11aS)-6-chloro-5-[[1-(2-fluoroethyl)piperidin-4-yl]methyl]-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione (PubChem CID 172550628) has the molecular formula C28H32ClF4N5O2 and a molecular weight of 582.04 g/mol. Its IUPAC name is (3aR,11aS)-6-chloro-5-[[1-(2-fluoroethyl)piperidin-4-yl]methyl]-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione.

Molecular Properties

Compound Name(3aR,11aS)-6-chloro-5-[[1-(2-fluoroethyl)piperidin-4-yl]methyl]-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione
PubChem CID172550628
Molecular FormulaC28H32ClF4N5O2
Molecular Weight582.04 g/mol
Exact Mass581.22
IUPAC Name(3aR,11aS)-6-chloro-5-[[1-(2-fluoroethyl)piperidin-4-yl]methyl]-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione
SMILESCc1cc(C(F)(F)F)cc(N2C(=O)C[C@@H]3CN(CC4CCN(CCF)CC4)c4c(Cl)cccc4N(C)C(=O)[C@H]32)n1
InChIInChI=1S/C28H32ClF4N5O2/c1-17-12-20(28(31,32)33)14-23(34-17)38-24(39)13-19-16-37(15-18-6-9-36(10-7-18)11-8-30)26-21(29)4-3-5-22(26)35(2)27(40)25(19)38/h3-5,12,14,18-19,25H,6-11,13,15-16H2,1-2H3/t19-,25+/m1/s1
InChIKeyHLUIGJUTZBCMQA-CLOONOSVSA-N
XLogP4.95
TPSA59.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.04
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aR,11aS)-6-chloro-5-[[1-(2-fluoroethyl)piperidin-4-yl]methyl]-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione?
The IUPAC name of (3aR,11aS)-6-chloro-5-[[1-(2-fluoroethyl)piperidin-4-yl]methyl]-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione (CID 172550628) is (3aR,11aS)-6-chloro-5-[[1-(2-fluoroethyl)piperidin-4-yl]methyl]-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione.
What is the SMILES notation for (3aR,11aS)-6-chloro-5-[[1-(2-fluoroethyl)piperidin-4-yl]methyl]-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione?
The canonical SMILES for (3aR,11aS)-6-chloro-5-[[1-(2-fluoroethyl)piperidin-4-yl]methyl]-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione is Cc1cc(C(F)(F)F)cc(N2C(=O)C[C@@H]3CN(CC4CCN(CCF)CC4)c4c(Cl)cccc4N(C)C(=O)[C@H]32)n1.
What is the InChIKey of (3aR,11aS)-6-chloro-5-[[1-(2-fluoroethyl)piperidin-4-yl]methyl]-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione?
The InChIKey is HLUIGJUTZBCMQA-CLOONOSVSA-N. The full InChI is InChI=1S/C28H32ClF4N5O2/c1-17-12-20(28(31,32)33)14-23(34-17)38-24(39)13-19-16-37(15-18-6-9-36(10-7-18)11-8-30)26-21(29)4-3-5-22(26)35(2)27(40)25(19)38/h3-5,12,14,18-19,25H,6-11,13,15-16H2,1-2H3/t19-,25+/m1/s1.
What are the key properties of (3aR,11aS)-6-chloro-5-[[1-(2-fluoroethyl)piperidin-4-yl]methyl]-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione?
(3aR,11aS)-6-chloro-5-[[1-(2-fluoroethyl)piperidin-4-yl]methyl]-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione has a molecular weight of 582.04 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,11aS)-6-chloro-5-[[1-(2-fluoroethyl)piperidin-4-yl]methyl]-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione is sourced from PubChem (CID 172550628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).