N-[5-chloro-2-[4-[(2E)-4-methylpenta-2,4-dien-2-yl]pyrrolidin-3-yl]phenyl]formamide;2,2-dimethylbutane;ethane;fluoromethane;N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]formamide;prop-1-ene

C39H71ClFN5O2 — CID 143284536

IUPACN-[5-chloro-2-[4-[(2E)-4-methylpenta-2,4-dien-2-yl]pyrrolidin-3-yl]phenyl]formamide;2,2-dimethylbutane;ethane;fluoromethane;N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]formamide;prop-1-ene
SMILESC=C(C)/C=C(\C)C1CNCC1c1ccc(Cl)cc1NC=O.C=CC.CC.CC(C)N1CCN(CCNC=O)CC1.CCC(C)(C)C.CF
InChIInChI=1S/C17H21ClN2O.C10H21N3O.C6H14.C3H6.C2H6.CH3F/c1-11(2)6-12(3)15-8-19-9-16(15)14-5-4-13(18)7-17(14)20-10-21;1-10(2)13-7-5-12(6-8-13)4-3-11-9-14;1-5-6(2,3)4;1-3-2;2*1-2/h4-7,10,15-16,19H,1,8-9H2,2-3H3,(H,20,21);9-10H,3-8H2,1-2H3,(H,11,14);5H2,1-4H3;3H,1H2,2H3;1-2H3;1H3/b12-6+;;;;;
InChIKeyREEFRSSUUIEBQO-ZZJHIBDUSA-N
MW696.48 g/mol
LogP8.74
Rot. Bonds10

About N-[5-chloro-2-[4-[(2E)-4-methylpenta-2,4-dien-2-yl]pyrrolidin-3-yl]phenyl]formamide;2,2-dimethylbutane;ethane;fluoromethane;N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]formamide;prop-1-ene

N-[5-chloro-2-[4-[(2E)-4-methylpenta-2,4-dien-2-yl]pyrrolidin-3-yl]phenyl]formamide;2,2-dimethylbutane;ethane;fluoromethane;N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]formamide;prop-1-ene (PubChem CID 143284536) has the molecular formula C39H71ClFN5O2 and a molecular weight of 696.48 g/mol. Its IUPAC name is N-[5-chloro-2-[4-[(2E)-4-methylpenta-2,4-dien-2-yl]pyrrolidin-3-yl]phenyl]formamide;2,2-dimethylbutane;ethane;fluoromethane;N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]formamide;prop-1-ene.

Molecular Properties

Compound NameN-[5-chloro-2-[4-[(2E)-4-methylpenta-2,4-dien-2-yl]pyrrolidin-3-yl]phenyl]formamide;2,2-dimethylbutane;ethane;fluoromethane;N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]formamide;prop-1-ene
PubChem CID143284536
Molecular FormulaC39H71ClFN5O2
Molecular Weight696.48 g/mol
Exact Mass695.53
IUPAC NameN-[5-chloro-2-[4-[(2E)-4-methylpenta-2,4-dien-2-yl]pyrrolidin-3-yl]phenyl]formamide;2,2-dimethylbutane;ethane;fluoromethane;N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]formamide;prop-1-ene
SMILESC=C(C)/C=C(\C)C1CNCC1c1ccc(Cl)cc1NC=O.C=CC.CC.CC(C)N1CCN(CCNC=O)CC1.CCC(C)(C)C.CF
InChIInChI=1S/C17H21ClN2O.C10H21N3O.C6H14.C3H6.C2H6.CH3F/c1-11(2)6-12(3)15-8-19-9-16(15)14-5-4-13(18)7-17(14)20-10-21;1-10(2)13-7-5-12(6-8-13)4-3-11-9-14;1-5-6(2,3)4;1-3-2;2*1-2/h4-7,10,15-16,19H,1,8-9H2,2-3H3,(H,20,21);9-10H,3-8H2,1-2H3,(H,11,14);5H2,1-4H3;3H,1H2,2H3;1-2H3;1H3/b12-6+;;;;;
InChIKeyREEFRSSUUIEBQO-ZZJHIBDUSA-N
XLogP8.74
TPSA76.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.48
LogP ≤ 58.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[4-[(2E)-4-methylpenta-2,4-dien-2-yl]pyrrolidin-3-yl]phenyl]formamide;2,2-dimethylbutane;ethane;fluoromethane;N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]formamide;prop-1-ene?
The IUPAC name of N-[5-chloro-2-[4-[(2E)-4-methylpenta-2,4-dien-2-yl]pyrrolidin-3-yl]phenyl]formamide;2,2-dimethylbutane;ethane;fluoromethane;N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]formamide;prop-1-ene (CID 143284536) is N-[5-chloro-2-[4-[(2E)-4-methylpenta-2,4-dien-2-yl]pyrrolidin-3-yl]phenyl]formamide;2,2-dimethylbutane;ethane;fluoromethane;N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]formamide;prop-1-ene.
What is the SMILES notation for N-[5-chloro-2-[4-[(2E)-4-methylpenta-2,4-dien-2-yl]pyrrolidin-3-yl]phenyl]formamide;2,2-dimethylbutane;ethane;fluoromethane;N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]formamide;prop-1-ene?
The canonical SMILES for N-[5-chloro-2-[4-[(2E)-4-methylpenta-2,4-dien-2-yl]pyrrolidin-3-yl]phenyl]formamide;2,2-dimethylbutane;ethane;fluoromethane;N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]formamide;prop-1-ene is C=C(C)/C=C(\C)C1CNCC1c1ccc(Cl)cc1NC=O.C=CC.CC.CC(C)N1CCN(CCNC=O)CC1.CCC(C)(C)C.CF.
What is the InChIKey of N-[5-chloro-2-[4-[(2E)-4-methylpenta-2,4-dien-2-yl]pyrrolidin-3-yl]phenyl]formamide;2,2-dimethylbutane;ethane;fluoromethane;N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]formamide;prop-1-ene?
The InChIKey is REEFRSSUUIEBQO-ZZJHIBDUSA-N. The full InChI is InChI=1S/C17H21ClN2O.C10H21N3O.C6H14.C3H6.C2H6.CH3F/c1-11(2)6-12(3)15-8-19-9-16(15)14-5-4-13(18)7-17(14)20-10-21;1-10(2)13-7-5-12(6-8-13)4-3-11-9-14;1-5-6(2,3)4;1-3-2;2*1-2/h4-7,10,15-16,19H,1,8-9H2,2-3H3,(H,20,21);9-10H,3-8H2,1-2H3,(H,11,14);5H2,1-4H3;3H,1H2,2H3;1-2H3;1H3/b12-6+;;;;;.
What are the key properties of N-[5-chloro-2-[4-[(2E)-4-methylpenta-2,4-dien-2-yl]pyrrolidin-3-yl]phenyl]formamide;2,2-dimethylbutane;ethane;fluoromethane;N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]formamide;prop-1-ene?
N-[5-chloro-2-[4-[(2E)-4-methylpenta-2,4-dien-2-yl]pyrrolidin-3-yl]phenyl]formamide;2,2-dimethylbutane;ethane;fluoromethane;N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]formamide;prop-1-ene has a molecular weight of 696.48 g/mol, XLogP of 8.74, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-[4-[(2E)-4-methylpenta-2,4-dien-2-yl]pyrrolidin-3-yl]phenyl]formamide;2,2-dimethylbutane;ethane;fluoromethane;N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]formamide;prop-1-ene is sourced from PubChem (CID 143284536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).