3-(4-chloro-3-fluorophenyl)-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-3-morpholin-4-ylpropanamide

C27H42ClFN4O4S — CID 126664665

IUPAC3-(4-chloro-3-fluorophenyl)-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-3-morpholin-4-ylpropanamide
SMILESO=C(CC(c1ccc(Cl)c(F)c1)N1CCOCC1)N[C@H]1CCC[C@@H]1CC[C@H]1CN[C@@H]2CCCS(O)(O)N1C2
InChIInChI=1S/C27H42ClFN4O4S/c28-23-9-7-20(15-24(23)29)26(32-10-12-37-13-11-32)16-27(34)31-25-5-1-3-19(25)6-8-22-17-30-21-4-2-14-38(35,36)33(22)18-21/h7,9,15,19,21-22,25-26,30,35-36H,1-6,8,10-14,16-18H2,(H,31,34)/t19-,21-,22+,25+,26?/m1/s1
InChIKeyGTXJRYYEDOBMME-CAPCJZOMSA-N
MW573.18 g/mol
LogP4.41
Rot. Bonds8

About 3-(4-chloro-3-fluorophenyl)-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-3-morpholin-4-ylpropanamide

3-(4-chloro-3-fluorophenyl)-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-3-morpholin-4-ylpropanamide (PubChem CID 126664665) has the molecular formula C27H42ClFN4O4S and a molecular weight of 573.18 g/mol. Its IUPAC name is 3-(4-chloro-3-fluorophenyl)-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-3-morpholin-4-ylpropanamide.

Molecular Properties

Compound Name3-(4-chloro-3-fluorophenyl)-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-3-morpholin-4-ylpropanamide
PubChem CID126664665
Molecular FormulaC27H42ClFN4O4S
Molecular Weight573.18 g/mol
Exact Mass572.26
IUPAC Name3-(4-chloro-3-fluorophenyl)-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-3-morpholin-4-ylpropanamide
SMILESO=C(CC(c1ccc(Cl)c(F)c1)N1CCOCC1)N[C@H]1CCC[C@@H]1CC[C@H]1CN[C@@H]2CCCS(O)(O)N1C2
InChIInChI=1S/C27H42ClFN4O4S/c28-23-9-7-20(15-24(23)29)26(32-10-12-37-13-11-32)16-27(34)31-25-5-1-3-19(25)6-8-22-17-30-21-4-2-14-38(35,36)33(22)18-21/h7,9,15,19,21-22,25-26,30,35-36H,1-6,8,10-14,16-18H2,(H,31,34)/t19-,21-,22+,25+,26?/m1/s1
InChIKeyGTXJRYYEDOBMME-CAPCJZOMSA-N
XLogP4.41
TPSA97.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.18
LogP ≤ 54.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-(4-chloro-3-fluorophenyl)-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-3-morpholin-4-ylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-fluorophenyl)-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-3-morpholin-4-ylpropanamide?
The IUPAC name of 3-(4-chloro-3-fluorophenyl)-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-3-morpholin-4-ylpropanamide (CID 126664665) is 3-(4-chloro-3-fluorophenyl)-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-3-morpholin-4-ylpropanamide.
What is the SMILES notation for 3-(4-chloro-3-fluorophenyl)-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-3-morpholin-4-ylpropanamide?
The canonical SMILES for 3-(4-chloro-3-fluorophenyl)-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-3-morpholin-4-ylpropanamide is O=C(CC(c1ccc(Cl)c(F)c1)N1CCOCC1)N[C@H]1CCC[C@@H]1CC[C@H]1CN[C@@H]2CCCS(O)(O)N1C2.
What is the InChIKey of 3-(4-chloro-3-fluorophenyl)-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-3-morpholin-4-ylpropanamide?
The InChIKey is GTXJRYYEDOBMME-CAPCJZOMSA-N. The full InChI is InChI=1S/C27H42ClFN4O4S/c28-23-9-7-20(15-24(23)29)26(32-10-12-37-13-11-32)16-27(34)31-25-5-1-3-19(25)6-8-22-17-30-21-4-2-14-38(35,36)33(22)18-21/h7,9,15,19,21-22,25-26,30,35-36H,1-6,8,10-14,16-18H2,(H,31,34)/t19-,21-,22+,25+,26?/m1/s1.
What are the key properties of 3-(4-chloro-3-fluorophenyl)-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-3-morpholin-4-ylpropanamide?
3-(4-chloro-3-fluorophenyl)-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-3-morpholin-4-ylpropanamide has a molecular weight of 573.18 g/mol, XLogP of 4.41, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-fluorophenyl)-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-3-morpholin-4-ylpropanamide is sourced from PubChem (CID 126664665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).