acetylene;(2S)-5-[4-[[5-(4-chlorophenyl)furan-2-yl]methyl]piperazin-1-yl]-2-(furo[2,3-c]pyridin-2-ylmethyl)-4-hydroxypentanamide;3,4-dihydro-2H-chromene;N-(2,2,2-trifluoroethyl)formamide

C42H47ClF3N5O6 — CID 142189533

IUPACacetylene;(2S)-5-[4-[[5-(4-chlorophenyl)furan-2-yl]methyl]piperazin-1-yl]-2-(furo[2,3-c]pyridin-2-ylmethyl)-4-hydroxypentanamide;3,4-dihydro-2H-chromene;N-(2,2,2-trifluoroethyl)formamide
SMILESC#C.NC(=O)[C@H](Cc1cc2ccncc2o1)CC(O)CN1CCN(Cc2ccc(-c3ccc(Cl)cc3)o2)CC1.O=CNCC(F)(F)F.c1ccc2c(c1)CCCO2
InChIInChI=1S/C28H31ClN4O4.C9H10O.C3H4F3NO.C2H2/c29-22-3-1-19(2-4-22)26-6-5-24(36-26)18-33-11-9-32(10-12-33)17-23(34)13-21(28(30)35)15-25-14-20-7-8-31-16-27(20)37-25;1-2-6-9-8(4-1)5-3-7-10-9;4-3(5,6)1-7-2-8;1-2/h1-8,14,16,21,23,34H,9-13,15,17-18H2,(H2,30,35);1-2,4,6H,3,5,7H2;2H,1H2,(H,7,8);1-2H/t21-,23?;;;/m0.../s1
InChIKeyNNMWLABPLAMHCE-FCVXNTMBSA-N
MW810.31 g/mol
LogP6.51
Rot. Bonds12

About acetylene;(2S)-5-[4-[[5-(4-chlorophenyl)furan-2-yl]methyl]piperazin-1-yl]-2-(furo[2,3-c]pyridin-2-ylmethyl)-4-hydroxypentanamide;3,4-dihydro-2H-chromene;N-(2,2,2-trifluoroethyl)formamide

acetylene;(2S)-5-[4-[[5-(4-chlorophenyl)furan-2-yl]methyl]piperazin-1-yl]-2-(furo[2,3-c]pyridin-2-ylmethyl)-4-hydroxypentanamide;3,4-dihydro-2H-chromene;N-(2,2,2-trifluoroethyl)formamide (PubChem CID 142189533) has the molecular formula C42H47ClF3N5O6 and a molecular weight of 810.31 g/mol. Its IUPAC name is acetylene;(2S)-5-[4-[[5-(4-chlorophenyl)furan-2-yl]methyl]piperazin-1-yl]-2-(furo[2,3-c]pyridin-2-ylmethyl)-4-hydroxypentanamide;3,4-dihydro-2H-chromene;N-(2,2,2-trifluoroethyl)formamide.

Molecular Properties

Compound Nameacetylene;(2S)-5-[4-[[5-(4-chlorophenyl)furan-2-yl]methyl]piperazin-1-yl]-2-(furo[2,3-c]pyridin-2-ylmethyl)-4-hydroxypentanamide;3,4-dihydro-2H-chromene;N-(2,2,2-trifluoroethyl)formamide
PubChem CID142189533
Molecular FormulaC42H47ClF3N5O6
Molecular Weight810.31 g/mol
Exact Mass809.32
IUPAC Nameacetylene;(2S)-5-[4-[[5-(4-chlorophenyl)furan-2-yl]methyl]piperazin-1-yl]-2-(furo[2,3-c]pyridin-2-ylmethyl)-4-hydroxypentanamide;3,4-dihydro-2H-chromene;N-(2,2,2-trifluoroethyl)formamide
SMILESC#C.NC(=O)[C@H](Cc1cc2ccncc2o1)CC(O)CN1CCN(Cc2ccc(-c3ccc(Cl)cc3)o2)CC1.O=CNCC(F)(F)F.c1ccc2c(c1)CCCO2
InChIInChI=1S/C28H31ClN4O4.C9H10O.C3H4F3NO.C2H2/c29-22-3-1-19(2-4-22)26-6-5-24(36-26)18-33-11-9-32(10-12-33)17-23(34)13-21(28(30)35)15-25-14-20-7-8-31-16-27(20)37-25;1-2-6-9-8(4-1)5-3-7-10-9;4-3(5,6)1-7-2-8;1-2/h1-8,14,16,21,23,34H,9-13,15,17-18H2,(H2,30,35);1-2,4,6H,3,5,7H2;2H,1H2,(H,7,8);1-2H/t21-,23?;;;/m0.../s1
InChIKeyNNMWLABPLAMHCE-FCVXNTMBSA-N
XLogP6.51
TPSA147.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.31
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetylene;(2S)-5-[4-[[5-(4-chlorophenyl)furan-2-yl]methyl]piperazin-1-yl]-2-(furo[2,3-c]pyridin-2-ylmethyl)-4-hydroxypentanamide;3,4-dihydro-2H-chromene;N-(2,2,2-trifluoroethyl)formamide?
The IUPAC name of acetylene;(2S)-5-[4-[[5-(4-chlorophenyl)furan-2-yl]methyl]piperazin-1-yl]-2-(furo[2,3-c]pyridin-2-ylmethyl)-4-hydroxypentanamide;3,4-dihydro-2H-chromene;N-(2,2,2-trifluoroethyl)formamide (CID 142189533) is acetylene;(2S)-5-[4-[[5-(4-chlorophenyl)furan-2-yl]methyl]piperazin-1-yl]-2-(furo[2,3-c]pyridin-2-ylmethyl)-4-hydroxypentanamide;3,4-dihydro-2H-chromene;N-(2,2,2-trifluoroethyl)formamide.
What is the SMILES notation for acetylene;(2S)-5-[4-[[5-(4-chlorophenyl)furan-2-yl]methyl]piperazin-1-yl]-2-(furo[2,3-c]pyridin-2-ylmethyl)-4-hydroxypentanamide;3,4-dihydro-2H-chromene;N-(2,2,2-trifluoroethyl)formamide?
The canonical SMILES for acetylene;(2S)-5-[4-[[5-(4-chlorophenyl)furan-2-yl]methyl]piperazin-1-yl]-2-(furo[2,3-c]pyridin-2-ylmethyl)-4-hydroxypentanamide;3,4-dihydro-2H-chromene;N-(2,2,2-trifluoroethyl)formamide is C#C.NC(=O)[C@H](Cc1cc2ccncc2o1)CC(O)CN1CCN(Cc2ccc(-c3ccc(Cl)cc3)o2)CC1.O=CNCC(F)(F)F.c1ccc2c(c1)CCCO2.
What is the InChIKey of acetylene;(2S)-5-[4-[[5-(4-chlorophenyl)furan-2-yl]methyl]piperazin-1-yl]-2-(furo[2,3-c]pyridin-2-ylmethyl)-4-hydroxypentanamide;3,4-dihydro-2H-chromene;N-(2,2,2-trifluoroethyl)formamide?
The InChIKey is NNMWLABPLAMHCE-FCVXNTMBSA-N. The full InChI is InChI=1S/C28H31ClN4O4.C9H10O.C3H4F3NO.C2H2/c29-22-3-1-19(2-4-22)26-6-5-24(36-26)18-33-11-9-32(10-12-33)17-23(34)13-21(28(30)35)15-25-14-20-7-8-31-16-27(20)37-25;1-2-6-9-8(4-1)5-3-7-10-9;4-3(5,6)1-7-2-8;1-2/h1-8,14,16,21,23,34H,9-13,15,17-18H2,(H2,30,35);1-2,4,6H,3,5,7H2;2H,1H2,(H,7,8);1-2H/t21-,23?;;;/m0.../s1.
What are the key properties of acetylene;(2S)-5-[4-[[5-(4-chlorophenyl)furan-2-yl]methyl]piperazin-1-yl]-2-(furo[2,3-c]pyridin-2-ylmethyl)-4-hydroxypentanamide;3,4-dihydro-2H-chromene;N-(2,2,2-trifluoroethyl)formamide?
acetylene;(2S)-5-[4-[[5-(4-chlorophenyl)furan-2-yl]methyl]piperazin-1-yl]-2-(furo[2,3-c]pyridin-2-ylmethyl)-4-hydroxypentanamide;3,4-dihydro-2H-chromene;N-(2,2,2-trifluoroethyl)formamide has a molecular weight of 810.31 g/mol, XLogP of 6.51, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(2S)-5-[4-[[5-(4-chlorophenyl)furan-2-yl]methyl]piperazin-1-yl]-2-(furo[2,3-c]pyridin-2-ylmethyl)-4-hydroxypentanamide;3,4-dihydro-2H-chromene;N-(2,2,2-trifluoroethyl)formamide is sourced from PubChem (CID 142189533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).